2-(dimethylamino)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 534818
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H21FN6O/c1-13-17(10-21-19(23-13)24(2)3)18(27)25(4)11-14-9-22-26(12-14)16-7-5-15(20)6-8-16/h5-10,12H,11H2,1-4H3
• InChIKey: RESJGSOHRMNDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2179208
• LogD (pH = 7.4): 2.2189088
• Log P: 2.2189214
• 摩尔折射率: 103.7509 cm^3
• 极化性: 37.987415 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5