N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 597260
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)C(c1ccncn1)C
• InChI: InChI=1S/C13H13N5OS/c1-9(10-3-4-14-8-15-10)17(2)12(19)11-7-18-5-6-20-13(18)16-11/h3-9H,1-2H3
• InChIKey: DTRQKSZIENGPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[1-(4-pyrimidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92823863
• LogD (pH = 7.4): 0.9282917
• Log P: 0.9282924
• 摩尔折射率: 87.2608 cm^3
• 极化性: 28.201752 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.71
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3