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

• ChemBase编号: 613084
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H18N6/c1-13-9-14(2)26-20(18(13)11-22)17-10-19(27-21-16(17)6-8-24-21)25-12-15-5-3-4-7-23-15/h3-10H,12H2,1-2H3,(H2,24,25,27)
• InChIKey: QYOFYWUYLCXJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1230514
• LogD (pH = 7.4): 3.1926384
• Log P: 3.1935966
• 摩尔折射率: 105.3426 cm^3
• 极化性: 41.108906 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: 2.42
• LOG S: -2.82
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4