N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 633409
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C13H13N5OS2/c1-20-8-11-16-9(7-21-11)5-15-12(19)10-6-18-4-2-3-14-13(18)17-10/h2-4,6-7H,5,8H2,1H3,(H,15,19)
• InChIKey: BVRGGFWPTPJTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4687769
• LogD (pH = 7.4): 0.4688379
• Log P: 0.46883875
• 摩尔折射率: 84.6124 cm^3
• 极化性: 31.26994 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.45
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5