1,3-dimethyl-N-(oxan-4-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 760667
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CCOCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCOCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C12H17N3O4/c1-14-9(7-10(16)15(2)12(14)18)11(17)13-8-3-5-19-6-4-8/h7-8H,3-6H2,1-2H3,(H,13,17)
• InChIKey: QOBPBZXDMFKVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(oxan-4-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(oxan-4-yl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(tetrahydro-2H-pyran-4-yl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.928831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4023932
• LogD (pH = 7.4): -1.4023929
• Log P: -1.4023929
• 摩尔折射率: 68.2624 cm^3
• 极化性: 25.579098 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.92
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 2