2-({4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 791809
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c([nH]c2c1cc(c1c3c(nc(c1)NCCO)[nH]cc3)cc2)C(O)C
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)nc([nH]3)C(O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N5O2/c1-10(25)17-21-14-3-2-11(8-15(14)22-17)13-9-16(19-6-7-24)23-18-12(13)4-5-20-18/h2-5,8-10,24-25H,6-7H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: UTZMWIPPEXGJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[2-(1-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 1-(5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-benzimidazol-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.016711
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.77510804
• LogD (pH = 7.4): 1.3893722
• Log P: 1.4069955
• 摩尔折射率: 96.4233 cm^3
• 极化性: 39.003643 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 5
• Log P: 1.23
• LOG S: -3.82
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 5