N-(4-{3H-imidazo[4,5-b]pyridin-5-yl}-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-amine

• ChemBase编号: 839794
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2[nH]cnc2cc1)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2ccc3c(n2)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N7/c1-2-15-18(22-10-21-15)24-14(1)13-9-16(23-11-3-6-19-7-4-11)25-17-12(13)5-8-20-17/h1-2,5,8-11,19H,3-4,6-7H2,(H2,20,23,25)(H,21,22,24)
• InChIKey: BTXYFKLTBPLJHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.868991
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.976051
• LogD (pH = 7.4): -1.0960352
• Log P: 1.3108499
• 摩尔折射率: 97.0743 cm^3
• 极化性: 38.87066 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.33
• LOG S: -2.87
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 3