N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,8-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 352128
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(C)ccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H15N5OS/c1-11-4-3-7-22-10-15(18-16(11)22)17(23)21(2)9-12-5-6-13-14(8-12)20-24-19-13/h3-8,10H,9H2,1-2H3
• InChIKey: RTWVICRPPIBCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,8-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,8-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,8-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8169007
• LogD (pH = 7.4): 2.8248138
• Log P: 2.8249156
• 摩尔折射率: 94.5724 cm^3
• 极化性: 35.63008 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 1.98
• LOG S: -4.46
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3