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

• ChemBase编号: 635790
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: OCCNc1cc(c2cc(C)ccc2O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O2/c1-10-2-3-14(21)13(8-10)12-9-15(17-6-7-20)19-16-11(12)4-5-18-16/h2-5,8-9,20-21H,6-7H2,1H3,(H2,17,18,19)
• InChIKey: XTENLEGFCPEQTC-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}-4-methylphenol
• IUPAC传统名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenol
• 别名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.907245
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0574777
• LogD (pH = 7.4): 2.4461846
• Log P: 2.4560125
• 摩尔折射率: 83.8981 cm^3
• 极化性: 32.750465 Å^3
• 极化表面积: 81.17 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: 3
• 质子供体: 4
• Log P: 1.85
• LOG S: -2.27
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4