3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 738983
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)cc(c1C)C)N
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-4-12(5-14(11(9)3)23(16,21)22)15(20)19-8-13-7-17-10(2)6-18-13/h4-7H,8H2,1-3H3,(H,19,20)(H2,16,21,22)
• InChIKey: GTNKKSSXJMELRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18238272
• LogD (pH = 7.4): 0.18176514
• Log P: 0.18240605
• 摩尔折射率: 86.6415 cm^3
• 极化性: 33.426174 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.16
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4