N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 741927
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H17N5OS/c26-19(21-10-16-12-24-8-9-27-20(24)22-16)15-6-7-18-23-17(13-25(18)11-15)14-4-2-1-3-5-14/h1-7,11-13H,8-10H2,(H,21,26)
• InChIKey: UDCRZGOBOKJRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4269195
• LogD (pH = 7.4): 2.6557453
• Log P: 2.6593492
• 摩尔折射率: 107.084 cm^3
• 极化性: 41.257187 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.66
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4