2-ethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 417074
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(nc2)CC)cc1)N
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N4O3S/c1-2-13-16-8-11(9-17-13)14(19)18-7-10-3-5-12(6-4-10)22(15,20)21/h3-6,8-9H,2,7H2,1H3,(H,18,19)(H2,15,20,21)
• InChIKey: WWYMYFHYTOQWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 82.7192 cm^3
• 极化性: 31.748257 Å^3
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.216711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6131511
• LogD (pH = 7.4): 0.6125663
• Log P: 0.6131712

Provided by Chembridge

• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.73