N-(2-methanesulfonamidoethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 865827
• 分子式: C10H15N3O4S
• 平均质量: 273.3088
• 单一同位素质量: 273.07832698
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C10H15N3O4S/c1-13-7-8(3-4-9(13)14)10(15)11-5-6-12-18(2,16)17/h3-4,7,12H,5-6H2,1-2H3,(H,11,15)
• InChIKey: YMOAJJXCRLWJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-1-methyl-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.524707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.390774
• LogD (pH = 7.4): -2.390802
• Log P: -2.390773
• 摩尔折射率: 66.6547 cm^3
• 极化性: 25.803013 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -2.27
• LOG S: -0.56
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4