4,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 541456
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1=C(NC(=O)NC1C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H22N4O4S/c1-9-11(10(2)16-13(19)15-9)12(18)14-5-8-22(20,21)17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,14,18)(H2,15,16,19)
• InChIKey: ROCYXHXSBHUCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1481009
• LogD (pH = 7.4): -2.1481025
• Log P: -2.1481004
• 摩尔折射率: 82.3272 cm^3
• 极化性: 31.977276 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.94
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4