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

• ChemBase编号: 617763
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C16H16N4OS/c1-19(10-12-5-3-6-13(9-12)22-2)15(21)14-11-20-8-4-7-17-16(20)18-14/h3-9,11H,10H2,1-2H3
• InChIKey: RPRRPZSFYHZWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.843816
• LogD (pH = 7.4): 1.8438277
• Log P: 1.843828
• 摩尔折射率: 90.6609 cm^3
• 极化性: 33.406578 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: 1.3
• LOG S: -2.59
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4