4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 594568
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-4-6-13(7-5-11)25(23,24)19-9-3-8-17-15(21)14-10-18-12(2)20-16(14)22/h4-7,10,19H,3,8-9H2,1-2H3,(H,17,21)(H,18,20,22)
• InChIKey: OUEPZCTZLUKGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.294799
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8384513
• LogD (pH = 7.4): 1.8379492
• Log P: 1.8384616
• 摩尔折射率: 94.6664 cm^3
• 极化性: 35.9915 Å^3
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 6