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

• ChemBase编号: 581016
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1=C(C)NC(=O)NC1C)C
• InChI: InChI=1S/C17H24N4O3/c1-9-7-18-13(10(2)15(9)24-6)8-21(5)16(22)14-11(3)19-17(23)20-12(14)4/h7,11H,8H2,1-6H3,(H2,19,20,23)
• InChIKey: VLHFUIQEKYLETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7161251
• LogD (pH = 7.4): 0.17757516
• Log P: 0.23445547
• 摩尔折射率: 92.1469 cm^3
• 极化性: 34.661404 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4