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

• ChemBase编号: 645973
• 分子式: C13H20N4O5S
• 平均质量: 344.3867
• 单一同位素质量: 344.11544076
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCS(=O)(=O)N1CCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCCS(=O)(=O)N2CCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C13H20N4O5S/c1-15-10(9-11(18)16(2)13(15)20)12(19)14-5-8-23(21,22)17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,14,19)
• InChIKey: HSTLHTMJJCOKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.721228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0650146
• LogD (pH = 7.4): -2.0650146
• Log P: -2.0650146
• 摩尔折射率: 83.343 cm^3
• 极化性: 32.12496 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.65
• 极化表面积: 110.48 Å^2
• 可自由旋转的化学键: 4