1,3-dimethyl-2,6-dioxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 849549
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(on1)Cc1sccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2noc(n2)Cc2cccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N5O4S/c1-19-10(7-13(21)20(2)15(19)23)14(22)16-8-11-17-12(24-18-11)6-9-4-3-5-25-9/h3-5,7H,6,8H2,1-2H3,(H,16,22)
• InChIKey: KKADCKDIVYQAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81847465
• LogD (pH = 7.4): 0.81847197
• Log P: 0.8184748
• 摩尔折射率: 90.5788 cm^3
• 极化性: 33.05995 Å^3
• 极化表面积: 108.64 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: 1
• Log P: 0.53
• LOG S: -2.29
• 极化表面积: 112.02 Å^2
• 可自由旋转的化学键: 5