N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 500280
• 分子式: C16H13N5OS
• 平均质量: 323.37232
• 单一同位素质量: 323.08408106
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H13N5OS/c1-10-2-5-15-18-14(9-21(15)8-10)16(22)17-7-11-3-4-12-13(6-11)20-23-19-12/h2-6,8-9H,7H2,1H3,(H,17,22)
• InChIKey: LEYZRHVSELKMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.608867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5921786
• LogD (pH = 7.4): 2.6011243
• Log P: 2.6012397
• 摩尔折射率: 89.6757 cm^3
• 极化性: 33.789776 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.98
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3