4,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 350014
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H17N5O4/c1-6-9(7(2)15-12(19)14-6)10(18)13-4-5-20-11-8(3)16-21-17-11/h6H,4-5H2,1-3H3,(H,13,18)(H2,14,15,19)
• InChIKey: FYXVYETULNIMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.409467
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4879427
• LogD (pH = 7.4): -1.4879459
• Log P: -1.4879421
• 摩尔折射率: 74.5989 cm^3
• 极化性: 27.24716 Å^3
• 极化表面积: 118.38 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: 6
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.81
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 5