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

• ChemBase编号: 613928
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1C(=O)NCc1c(N3CCOCC3)nccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCc1cccnc1N1CCOCC1)c(n2)C
• InChI: InChI=1S/C20H24N6O2/c1-13-11-14(2)26-19(23-13)17(15(3)24-26)20(27)22-12-16-5-4-6-21-18(16)25-7-9-28-10-8-25/h4-6,11H,7-10,12H2,1-3H3,(H,22,27)
• InChIKey: NIJDIQJRNADIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.821213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5147242
• LogD (pH = 7.4): 1.1584071
• Log P: 1.1803923
• 摩尔折射率: 118.3537 cm^3
• 极化性: 39.548817 Å^3
• 极化表面积: 84.65 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: 1.79
• LOG S: -3.5
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 4