N-(4-fluorophenyl)-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide

• ChemBase编号: 511927
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(N2CC(C(=O)Nc3ccc(F)cc3)NCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCNC(C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN5O/c1-3-4-14-11-22-13(2)23-18(14)25-10-9-21-17(12-25)19(26)24-16-7-5-15(20)6-8-16/h5-8,11,17,21H,3-4,9-10,12H2,1-2H3,(H,24,26)
• InChIKey: UVPCLRDYDZODDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-4-(2-methyl-5-propyl-4-pyrimidinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.118975
• LogD (pH = 7.4): 3.208377
• Log P: 3.479192
• 摩尔折射率: 101.411 cm^3
• 极化性: 37.355206 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5