N-(3-carbamoyl-2-methylphenyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 780048
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(C(=O)Nc3c(c(C(=O)N)ccc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1C)C(=O)N)CC
• InChI: InChI=1S/C20H24N6O2/c1-4-25(5-2)11-14-9-22-19-16(10-23-26(19)12-14)20(28)24-17-8-6-7-15(13(17)3)18(21)27/h6-10,12H,4-5,11H2,1-3H3,(H2,21,27)(H,24,28)
• InChIKey: OLLATIPSULEAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-2-methylphenyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(3-carbamoyl-2-methylphenyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[3-(aminocarbonyl)-2-methylphenyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0606278
• LogD (pH = 7.4): 0.6997146
• Log P: 1.7639318
• 摩尔折射率: 121.4666 cm^3
• 极化性: 40.345722 Å^3
• 极化表面积: 105.62 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: 2
• Log P: 0.11
• LOG S: -3.38
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 7