2-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 562021
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C16H19FN4O3/c1-8-4-5-12(11(17)6-8)21-13(22)7-18-15(23)14-9(2)19-16(24)20-10(14)3/h4-6,9H,7H2,1-3H3,(H,18,23)(H,21,22)(H2,19,20,24)
• InChIKey: KEIQFGCOXIZNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-[(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)formamido]-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.564994
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.12174319
• LogD (pH = 7.4): 0.12171606
• Log P: 0.121743836
• 摩尔折射率: 88.3906 cm^3
• 极化性: 32.22072 Å^3
• 极化表面积: 99.33 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: 4
• Log P: 0.96
• LOG S: -2.46
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4