1,5-dimethyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 651176
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(n(c(c2)C#N)C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H23N5/c1-13-6-7-17-18(9-13)23-20(22-17)19-5-4-8-25(19)12-15-10-16(11-21)24(3)14(15)2/h6-7,9-10,19H,4-5,8,12H2,1-3H3,(H,22,23)
• InChIKey: ZKQRIQRDWLJBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethyl-4-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1,5-dimethyl-4-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5890319
• LogD (pH = 7.4): 3.142645
• Log P: 3.4089344
• Molar Refractivity: 100.1826 cm^3
• Polarizability: 39.100246 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.12
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 3