2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 610937
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H25N7O/c1-14-11-18-23-17(12-15(2)27(18)24-14)20(28)22-13-16-5-4-6-21-19(16)26-9-7-25(3)8-10-26/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,28)
• InChIKey: OZWMZOQFCUYSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4951518
• LogD (pH = 7.4): 1.191338
• Log P: 1.5004925
• 摩尔折射率: 120.3658 cm^3
• 极化性: 40.440712 Å^3
• 极化表面积: 78.66 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4