5-(1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 617221
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(n(c(nc1)SC)C)Cn1c(c2cnc(nc2)c2c(C)cccc2)ncc1
• Canonical SMILES: CSc1ncc(n1C)Cn1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H20N6S/c1-14-6-4-5-7-17(14)18-22-10-15(11-23-18)19-21-8-9-26(19)13-16-12-24-20(27-3)25(16)2/h4-12H,13H2,1-3H3
• InChIKey: QATJAGVPJLOLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)-2-(2-methylphenyl)pyrimidine
• IUPAC传统名: 5-(1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}imidazol-2-yl)-2-(2-methylphenyl)pyrimidine
• 别名: 5-(1-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)-2-(2-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4740129
• LogD (pH = 7.4): 4.043757
• Log P: 4.0554056
• 摩尔折射率: 130.7015 cm^3
• 极化性: 42.51501 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5