3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2-hydroxyethyl)-N-propylpropanamide

• ChemBase编号: 791076
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CCn1c(C)cc(nc1=O)C)CCO
• InChI: InChI=1S/C14H23N3O3/c1-4-6-16(8-9-18)13(19)5-7-17-12(3)10-11(2)15-14(17)20/h10,18H,4-9H2,1-3H3
• InChIKey: ZUZTYIJFPAUNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2-hydroxyethyl)-N-propylpropanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(2-hydroxyethyl)-N-propylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-hydroxyethyl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41994947
• LogD (pH = 7.4): -0.41994867
• Log P: -0.41994867
• 摩尔折射率: 78.2356 cm^3
• 极化性: 29.342781 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7