(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol

• ChemBase编号: 842813
• 分子式: C14H13N3O
• 平均质量: 239.27252
• 单一同位素质量: 239.10586205
• SMILES: c12c(ccn1C)c(c1nccc(c1)CO)ccn2
• Canonical SMILES: OCc1ccnc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3O/c1-17-7-4-12-11(3-6-16-14(12)17)13-8-10(9-18)2-5-15-13/h2-8,18H,9H2,1H3
• InChIKey: CNGPIHKQEWBHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol
• 别名: [2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.772334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4758612
• LogD (pH = 7.4): 1.4932997
• Log P: 1.493527
• 摩尔折射率: 69.2601 cm^3
• 极化性: 28.289839 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.27
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 2