N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 401482
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H15N5OS/c1-16-14-11(4-3-7-17-14)15(21)20(2)9-10-5-6-12-13(8-10)19-22-18-12/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: QMOUJPFAKDNHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.862085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.421927
• LogD (pH = 7.4): 2.635298
• Log P: 2.6389036
• 摩尔折射率: 88.3752 cm^3
• 极化性: 32.986763 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4