N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 432381
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H23FN4O3/c1-22-15(11-17(25)23(2)19(22)27)18(26)21-12-16(24-9-3-4-10-24)13-5-7-14(20)8-6-13/h5-8,11,16H,3-4,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: DROWHBOLUQXRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.511723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2815036
• LogD (pH = 7.4): 0.44745973
• Log P: 0.9878052
• 摩尔折射率: 99.8462 cm^3
• 极化性: 37.444122 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5