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

• ChemBase编号: 339813
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nc(cc(n1)c1c2c(nc(c1)NCCO)[nH]cc2)N)N1CCCC1
• Canonical SMILES: OCCNc1cc(c2cc(N)nc(n2)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H21N7O/c18-14-10-13(21-17(22-14)24-6-1-2-7-24)12-9-15(19-5-8-25)23-16-11(12)3-4-20-16/h3-4,9-10,25H,1-2,5-8H2,(H2,18,21,22)(H2,19,20,23)
• InChIKey: ZDUGASJEPXEKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.765448
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.67896587
• LogD (pH = 7.4): 1.6241893
• Log P: 1.6666553
• 摩尔折射率: 100.0978 cm^3
• 极化性: 37.488018 Å^3
• 极化表面积: 115.98 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: 4
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5