1,3-dimethyl-2,6-dioxo-N-[2-(propane-2-sulfonyl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 778994
• 分子式: C12H19N3O5S
• 平均质量: 317.36136
• 单一同位素质量: 317.10454172
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCS(=O)(=O)C(C)C)C
• Canonical SMILES: O=c1cc(C(=O)NCCS(=O)(=O)C(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C12H19N3O5S/c1-8(2)21(19,20)6-5-13-11(17)9-7-10(16)15(4)12(18)14(9)3/h7-8H,5-6H2,1-4H3,(H,13,17)
• InChIKey: MBRIVSGAIIIMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(propane-2-sulfonyl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(propane-2-sulfonyl)ethyl]pyrimidine-4-carboxamide
• 别名: N-[2-(isopropylsulfonyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.725474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6061251
• LogD (pH = 7.4): -1.606125
• Log P: -1.606125
• 摩尔折射率: 76.8557 cm^3
• 极化性: 29.843885 Å^3
• 极化表面积: 103.86 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.16
• 极化表面积: 107.24 Å^2
• 可自由旋转的化学键: 5