4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 482073
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O4S/c1-13-4-6-14(7-5-13)16-20-12-15(18(24)21-16)17(23)19-8-11-27(25,26)22-9-2-3-10-22/h4-7,12H,2-3,8-11H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: YKIWUOIDVACFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.796294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.339824
• LogD (pH = 7.4): 2.3396583
• Log P: 2.3398275
• 摩尔折射率: 113.0002 cm^3
• 极化性: 39.701187 Å^3
• 极化表面积: 112.49 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: 2
• Log P: 2.12
• LOG S: -3.86
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5