Metabolite Free Piperazine Derivative
- Name
- Free Piperazine Derivative
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1X8JI3451K
- CAS number
- Not Available
- Weight
- Average: 289.333
Monoisotopic: 289.153874877 - Chemical Formula
- C14H19N5O2
- InChI Key
- APKHJGDGWQDBGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
- IUPAC Name
- 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
- SMILES
- COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCNCC1
- Reactions
- Terazosin Free Piperazine Derivative
- Free Piperazine Derivative Diamine Metabolite Of The Piperazine Compound
- Terazosin Free Piperazine Derivative
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.5113423 predictedDarkChem Lite v0.1.0 [M-H]- 182.5113423 predictedDarkChem Lite v0.1.0 [M-H]- 163.54015 predictedDeepCCS 1.0 (2019) [M-H]- 163.54015 predictedDeepCCS 1.0 (2019) [M+H]+ 182.6916423 predictedDarkChem Lite v0.1.0 [M+H]+ 182.6916423 predictedDarkChem Lite v0.1.0 [M+H]+ 165.89815 predictedDeepCCS 1.0 (2019) [M+H]+ 165.89815 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.9367423 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.9367423 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.9913 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.9913 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0247128
- Predicted Properties
Property Value Source Water Solubility 0.334 mg/mL ALOGPS logP 1.66 ALOGPS logP 1.13 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) 8.72 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.87 m3·mol-1 Chemaxon Polarizability 31.24 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon