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

• ChemBase编号: 496915
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-8-13(9(2)19-15(22)18-8)14(21)20(3)7-10-4-5-11(16)6-12(10)17/h4-6,8H,7H2,1-3H3,(H2,18,19,22)
• InChIKey: NICMTSKDKQTCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.297941
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7095731
• LogD (pH = 7.4): 1.709569
• Log P: 1.7095739
• 摩尔折射率: 87.89 cm^3
• 极化性: 33.29902 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3