N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 562986
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12n(c(cn1)CC(=O)NCc1n3c(=NCC3)sc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1csc2=NCCn12
• InChI: InChI=1S/C16H17N5OS/c1-11-3-2-5-20-12(8-19-15(11)20)7-14(22)18-9-13-10-23-16-17-4-6-21(13)16/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,18,22)
• InChIKey: CPFDEVHQIPVBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.176092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0352643
• LogD (pH = 7.4): 0.24591438
• Log P: 0.31115827
• 摩尔折射率: 93.1941 cm^3
• 极化性: 34.25229 Å^3
• 极化表面积: 62.0 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: 0.27
• LOG S: -3.13
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 4