N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 723870
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-7-10(2)18-13(17-9)8-16-14(19)11-3-5-12(6-4-11)22(15,20)21/h3-7H,8H2,1-2H3,(H,16,19)(H2,15,20,21)
• InChIKey: QITFIIZAUCMWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.948576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3237232
• LogD (pH = 7.4): 0.32291532
• Log P: 0.32403967
• 摩尔折射率: 82.1616 cm^3
• 极化性: 31.67026 Å^3
• 极化表面积: 115.04 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.66
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4