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

• ChemBase编号: 825082
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H22N4O3/c1-10-6-4-7-13(21)20(10)9-5-8-17-15(22)14-11(2)18-16(23)19-12(14)3/h4,6-7,11H,5,8-9H2,1-3H3,(H,17,22)(H2,18,19,23)
• InChIKey: QKQONQBSGCNWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.706061
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.11562
• LogD (pH = 7.4): -1.1156211
• Log P: -1.1156192
• 摩尔折射率: 90.4286 cm^3
• 极化性: 32.817028 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.12
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 5