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

• ChemBase编号: 861387
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H21FN4O3/c1-24-18(12-19(27)25(2)21(24)29)20(28)26(14-16-4-3-10-23-13-16)11-9-15-5-7-17(22)8-6-15/h3-8,10,12-13H,9,11,14H2,1-2H3
• InChIKey: BOETXTYMHQPXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4504709
• LogD (pH = 7.4): 1.5217246
• Log P: 1.522734
• 摩尔折射率: 106.7233 cm^3
• 极化性: 39.80056 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.92
• LOG S: -2.43
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 6