N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 328936
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C(=O)(N(C(c1ccc(cc1)F)C)C)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)C(C)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-11(2)16-19-9-14(10-20-16)17(22)21(4)12(3)13-5-7-15(18)8-6-13/h5-12H,1-4H3
• InChIKey: SMCXAQILYXPAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-2-isopropyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-2-isopropyl-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2724986
• LogD (pH = 7.4): 3.2725065
• Log P: 3.2725067
• 摩尔折射率: 84.6677 cm^3
• 极化性: 31.60195 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.9
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4