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

• ChemBase编号: 647988
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(c2nc(ccc2C#N)C)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc(C)ccc2C#N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5O/c1-10-2-3-11(9-17)15(20-10)13-8-14(18-6-7-22)21-16-12(13)4-5-19-16/h2-5,8,22H,6-7H2,1H3,(H2,18,19,21)
• InChIKey: JVSBIIQSFOJSEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752782
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3306811
• LogD (pH = 7.4): 1.4008243
• Log P: 1.4018008
• 摩尔折射率: 84.6602 cm^3
• 极化性: 33.07994 Å^3
• 极化表面积: 97.62 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: 1.14
• LOG S: -2.58
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4