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

• ChemBase编号: 660192
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2c(n1)[nH]cc2)c1cnn2c1nccc2
• InChI: InChI=1S/C18H19N7/c1-5-21-18-15(11-22-25(18)9-1)14-10-16(23-12-2-6-19-7-3-12)24-17-13(14)4-8-20-17/h1,4-5,8-12,19H,2-3,6-7H2,(H2,20,23,24)
• InChIKey: HOSSDFSQVCLTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977957
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0659556
• LogD (pH = 7.4): -1.2372568
• Log P: 1.2597435
• 摩尔折射率: 108.4557 cm^3
• 极化性: 38.15074 Å^3
• 极化表面积: 82.93 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: 3
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 3