2-(dimethylamino)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 695259
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c(nc(nc1)N(C)C)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-10-11(8-16-15(18-10)20(2)3)14(22)19-12(9-23-5)13-6-7-17-21(13)4/h6-8,12H,9H2,1-5H3,(H,19,22)
• InChIKey: NDELAWRWMHBNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.150031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12629052
• LogD (pH = 7.4): 0.12736395
• Log P: 0.12737772
• 摩尔折射率: 99.7707 cm^3
• 极化性: 32.392136 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6