2-(dimethylamino)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 740473
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(ncc(c1)CNC(=O)c1c(nc(nc1)N(C)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-15(11-21-19(23-13)24(2)3)18(26)20-9-14-10-22-25(12-14)16-7-5-6-8-17(16)27-4/h5-8,10-12H,9H2,1-4H3,(H,20,26)
• InChIKey: MNTRJRYTDBNYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9657135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6938512
• LogD (pH = 7.4): 1.6948593
• Log P: 1.6948723
• 摩尔折射率: 105.101 cm^3
• 极化性: 38.998444 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: 3.05
• LOG S: -4.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6