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

• ChemBase编号: 640359
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc(c2c3c(nc(c2)NCCO)[nH]cc3)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OCCNc1cc(c2cncc(n2)C(=O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N6O2/c25-8-5-20-16-9-13(12-3-4-21-17(12)23-16)14-10-19-11-15(22-14)18(26)24-6-1-2-7-24/h3-4,9-11,25H,1-2,5-8H2,(H2,20,21,23)
• InChIKey: BDEMOALKTFODBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.21595712
• LogD (pH = 7.4): 0.2853373
• Log P: 0.28630212
• 摩尔折射率: 98.231 cm^3
• 极化性: 38.05685 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.75074
• 质子受体: 6
• 质子供体: 3