N-methyl-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 502752
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cn2c(n1)scc2)C)c1cccnc1
• InChI: InChI=1S/C15H16N4OS/c1-3-13(11-5-4-6-16-9-11)18(2)14(20)12-10-19-7-8-21-15(19)17-12/h4-10,13H,3H2,1-2H3
• InChIKey: RDVSXWBJSGDRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(1-pyridin-3-ylpropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.854355
• LogD (pH = 7.4): 1.922038
• Log P: 1.9229916
• 摩尔折射率: 93.4107 cm^3
• 极化性: 30.891497 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.07
• LOG S: -1.86
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4