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

• ChemBase编号: 405577
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(n2cnnc2)c(c2c3c(nc(c2)NCCO)[nH]cc3)cc(cn1)C
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C17H17N7O/c1-11-6-14(17(20-8-11)24-9-21-22-10-24)13-7-15(18-4-5-25)23-16-12(13)2-3-19-16/h2-3,6-10,25H,4-5H2,1H3,(H2,18,19,23)
• InChIKey: TZBJINVRICBYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901102
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5967623
• LogD (pH = 7.4): 0.9324198
• Log P: 0.93907577
• 摩尔折射率: 108.2384 cm^3
• 极化性: 36.763622 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.24
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5