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

• ChemBase编号: 596968
• 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)NCc1cnccc1)[nH]cc3)cn2
• Canonical SMILES: Cc1nc2c([nH]1)cc(cn2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H17N7/c1-12-25-17-7-14(11-24-20(17)26-12)16-8-18(27-19-15(16)4-6-22-19)23-10-13-3-2-5-21-9-13/h2-9,11H,10H2,1H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: WFCBIYCOSQWXFT-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-3-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-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-N-(3-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 11.011728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4622862
• LogD (pH = 7.4): 1.949298
• Log P: 1.9597142
• 摩尔折射率: 105.8065 cm^3
• 极化性: 41.165756 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