6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 498355
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c1(c2nc(ccc2C#N)C)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: N#Cc1ccc(nc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H16N6/c1-13-4-5-15(10-21)19(25-13)17-9-18(26-20-16(17)6-8-23-20)24-12-14-3-2-7-22-11-14/h2-9,11H,12H2,1H3,(H2,23,24,26)
• InChIKey: XSMAUJGYYSORTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.821058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4586844
• LogD (pH = 7.4): 2.5967667
• Log P: 2.5987034
• 摩尔折射率: 100.8236 cm^3
• 极化性: 39.342426 Å^3
• 极化表面积: 90.28 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: 2
• Log P: 1.96
• LOG S: -2.32
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4