N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 701289
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C20H27N5O/c1-24(20(26)19-18-17(8-9-21-19)22-14-23-18)12-15-6-2-3-7-16(15)13-25-10-4-5-11-25/h2-3,6-7,14,19,21H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: PRDNQARAGUYXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5531204
• LogD (pH = 7.4): -0.8126743
• Log P: 0.9321796
• 摩尔折射率: 103.3281 cm^3
• 极化性: 39.708874 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.95
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5