N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 542387
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-8-6-7-9-13(12)15(20(2)3)11-19-17(24)14-10-16(23)22(5)18(25)21(14)4/h6-10,15H,11H2,1-5H3,(H,19,24)
• InChIKey: YVNVYAVQBBYJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.779781
• LogD (pH = 7.4): -0.0090047605
• Log P: 0.9527272
• 摩尔折射率: 97.13 cm^3
• 极化性: 36.542595 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: 1.98
• LOG S: -3.4
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5