6-{[methyl(2-methylpropyl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510797
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(C)C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C19H26N4O4S/c1-13(2)11-23(3)12-15-6-9-17(19(25)22-15)18(24)21-10-14-4-7-16(8-5-14)28(20,26)27/h4-9,13H,10-12H2,1-3H3,(H,21,24)(H,22,25)(H2,20,26,27)
• InChIKey: VSLZXZMBEOYOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(2-methylpropyl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(2-methylpropyl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-{[isobutyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.917524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5196323
• LogD (pH = 7.4): -0.7987564
• Log P: 0.24599266
• 摩尔折射率: 110.4428 cm^3
• 极化性: 42.297882 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.96
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 8