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

• ChemBase编号: 588148
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)N2CCCC2)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)C(=O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N5O2/c25-10-7-20-17-11-15(14-5-6-21-18(14)23-17)16-4-3-13(12-22-16)19(26)24-8-1-2-9-24/h3-6,11-12,25H,1-2,7-10H2,(H2,20,21,23)
• InChIKey: VJCORYWGAALZMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769059
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9858521
• LogD (pH = 7.4): 1.1161635
• Log P: 1.1181242
• 摩尔折射率: 100.7599 cm^3
• 极化性: 38.93935 Å^3
• 极化表面积: 94.14 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: 3
• Log P: -0.05
• LOG S: -3.03
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5