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

• ChemBase编号: 830095
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N5OS/c1-10-7-20-8-11(2-3-13(20)17-10)14(21)16-6-12-9-19-4-5-22-15(19)18-12/h2-3,7-9H,4-6H2,1H3,(H,16,21)
• InChIKey: OHSRCMHWTKDJQR-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-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.085504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060155142
• LogD (pH = 7.4): 0.7361186
• Log P: 0.75764376
• 摩尔折射率: 86.9113 cm^3
• 极化性: 32.0958 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.05
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3