5639
  -OEChem-10051722503D

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M  END
> <DATABASE_ID>
DB12661

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICMGLRUYEQNHPF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=CC=C1N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3

> <INCHI_KEY>
ICMGLRUYEQNHPF-UHFFFAOYSA-N

> <FORMULA>
C20H29N5O3

> <MOLECULAR_WEIGHT>
387.484

> <EXACT_MASS>
387.227039814

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.07039003050545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.1826149649999997

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.113627620619411

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
119.36959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urapidil

> <JCHEM_VEBER_RULE>
0

$$$$