N-(1,3-benzothiazol-2-ylmethyl)-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 817502
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H16N4OS/c1-12-7-8-16-19-14(10-22(16)9-12)18(23)21(2)11-17-20-13-5-3-4-6-15(13)24-17/h3-10H,11H2,1-2H3
• InChIKey: PRSLYZISGFUIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8857262
• LogD (pH = 7.4): 2.894565
• Log P: 2.894679
• 摩尔折射率: 94.4877 cm^3
• 极化性: 36.459244 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.77
• LOG S: -5.13
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3