5,7-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 471306
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c12n(nc(c1)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H21N7O/c1-12-9-13(2)28-19(24-12)10-18(27-28)21(29)26-15(4)17-11-23-20(25-14(17)3)16-5-7-22-8-6-16/h5-11,15H,1-4H3,(H,26,29)
• InChIKey: JUPZZOCPGTWNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0277894
• LogD (pH = 7.4): 2.030486
• Log P: 2.030521
• 摩尔折射率: 130.6593 cm^3
• 极化性: 41.385937 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.39
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4