N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide

• ChemBase编号: 400188
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(C(=O)Nc2ccc(F)cc2)NCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c1-3-4-16-11-18(23-13(2)22-16)25-10-9-21-17(12-25)19(26)24-15-7-5-14(20)6-8-15/h5-8,11,17,21H,3-4,9-10,12H2,1-2H3,(H,24,26)
• InChIKey: TZOPVHROWVICQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-4-(2-methyl-6-propyl-4-pyrimidinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42920458
• LogD (pH = 7.4): 3.0711615
• Log P: 3.4088435
• 摩尔折射率: 100.9872 cm^3
• 极化性: 37.35389 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