2-[(propan-2-yl)amino]-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 758999
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(nc2)NC(C)C)cc1)N
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19N5O3S/c1-10(2)20-15-18-8-12(9-19-15)14(21)17-7-11-3-5-13(6-4-11)24(16,22)23/h3-6,8-10H,7H2,1-2H3,(H,17,21)(H2,16,22,23)(H,18,19,20)
• InChIKey: VJYVPFMUGVDNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(propan-2-yl)amino]-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217084
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37941217
• LogD (pH = 7.4): 0.378916
• Log P: 0.37950283
• 摩尔折射率: 92.7751 cm^3
• 极化性: 34.810627 Å^3
• 极化表面积: 127.07 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: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.0
• 极化表面积: 127.07 Å^2
• 可自由旋转的化学键: 6