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

• ChemBase编号: 479174
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: n1c2c([nH]c1C)cc(c1c3c(nc(c1)NCc1ncccc1)[nH]cc3)cn2
• Canonical SMILES: Cc1nc2c([nH]1)cc(cn2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H17N7/c1-12-25-17-8-13(10-24-20(17)26-12)16-9-18(27-19-15(16)5-7-22-19)23-11-14-4-2-3-6-21-14/h2-10H,11H2,1H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: NXBIVFWSTUEMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.011727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6202482
• LogD (pH = 7.4): 2.0320299
• Log P: 2.041186
• 摩尔折射率: 105.2843 cm^3
• 极化性: 41.166603 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: 1.87
• LOG S: -3.2
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 4