3-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 766829
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12n(cnc2cc(C(=O)NCc2c(N3CCN(CCC3)C)nccc2)cn1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C20H25N7O/c1-25-7-4-8-27(10-9-25)18-15(5-3-6-21-18)12-23-20(28)16-11-17-19(22-13-16)26(2)14-24-17/h3,5-6,11,13-14H,4,7-10,12H2,1-2H3,(H,23,28)
• InChIKey: QFMCQJVIVRKBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 3-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 3-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0945988
• LogD (pH = 7.4): -0.24199915
• Log P: 0.82366747
• 摩尔折射率: 109.7493 cm^3
• 极化性: 41.210747 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.78
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4