6-(1,4-diazepan-1-ylmethyl)-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 758651
• 分子式: C19H25N5O4S
• 平均质量: 419.4979
• 单一同位素质量: 419.16272531
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCNCC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCNCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H25N5O4S/c20-29(27,28)16-5-2-14(3-6-16)12-22-18(25)17-7-4-15(23-19(17)26)13-24-10-1-8-21-9-11-24/h2-7,21H,1,8-13H2,(H,22,25)(H,23,26)(H2,20,27,28)
• InChIKey: FGXVCSMYIDGEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.131714
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.0552087
• LogD (pH = 7.4): -3.7583115
• Log P: -1.8971138
• 摩尔折射率: 112.3194 cm^3
• 极化性: 43.107967 Å^3
• 极化表面积: 133.63 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: 6
• 质子供体: 4
• Log P: -1.82
• LOG S: -2.01
• 极化表面积: 137.39 Å^2
• 可自由旋转的化学键: 6