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

• ChemBase编号: 830355
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2[nH]cnc2cc1)NCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2ccc3c(n2)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H15N7/c1-2-16-19(24-11-23-16)25-15(1)14-9-17(26-18-13(14)5-8-21-18)22-10-12-3-6-20-7-4-12/h1-9,11H,10H2,(H2,21,22,26)(H,23,24,25)
• InChIKey: GCYXFJLSLGFTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.86339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9985366
• LogD (pH = 7.4): 2.2608821
• Log P: 2.2649572
• 摩尔折射率: 99.3736 cm^3
• 极化性: 39.401756 Å^3
• 极化表面积: 95.17 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.69
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4