2-(ethylamino)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 425672
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(nc(c(c1C)CNC(=O)c1cnc(nc1)NCC)C)c1ccc(cc1)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c1-4-21-19-23-9-14(10-24-19)18(27)22-11-17-12(2)25-26(13(17)3)16-7-5-15(20)6-8-16/h5-10H,4,11H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: FUGLRONNRWLKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.591255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.915432
• LogD (pH = 7.4): 1.9163371
• Log P: 1.9163489
• 摩尔折射率: 104.5177 cm^3
• 极化性: 37.909096 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6