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

• ChemBase编号: 768239
• 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)NCc1nc3n(c1)CCS3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N5OS/c1-11-3-2-4-21-13(9-18-15(11)21)7-14(22)17-8-12-10-20-5-6-23-16(20)19-12/h2-4,9-10H,5-8H2,1H3,(H,17,22)
• InChIKey: XECVUYIAENOCEZ-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-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.759694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2034942
• LogD (pH = 7.4): 0.9879989
• Log P: 1.0398616
• 摩尔折射率: 91.2899 cm^3
• 极化性: 34.138504 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: 0.76
• LOG S: -2.23
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4