3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide

• ChemBase编号: 682899
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NCCc1cc(N2CCCC2)ncn1)C
• Canonical SMILES: O=C(CCc1nc2c(n1C)nccc2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-26-17(25-16-5-4-9-22-20(16)26)6-7-19(28)21-10-8-15-13-18(24-14-23-15)27-11-2-3-12-27/h4-5,9,13-14H,2-3,6-8,10-12H2,1H3,(H,21,28)
• InChIKey: OTHBIXOBHZIEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• 别名: 3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.365847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.160179
• LogD (pH = 7.4): 1.224491
• Log P: 1.2253768
• 摩尔折射率: 107.451 cm^3
• 极化性: 40.84763 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.52
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7