N-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 795113
• 分子式: C14H15F2N3O2
• 平均质量: 295.2846064
• 单一同位素质量: 295.11323318
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C14H15F2N3O2/c1-7-12(8(2)19-14(21)18-7)13(20)17-6-9-3-10(15)5-11(16)4-9/h3-5,7H,6H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: BUUGYWWHUVERKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(3,5-difluorobenzyl)-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.025631
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.56321174
• LogD (pH = 7.4): 0.56320316
• Log P: 0.5632123
• 摩尔折射率: 73.8165 cm^3
• 极化性: 27.124392 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.81
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3