5-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 376458
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SC)C(c1cn(nc1)C)C
• Canonical SMILES: CSc1ncc(cn1)c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C20H20N6S/c1-14(17-11-24-25(2)12-17)26-13-23-18(15-7-5-4-6-8-15)19(26)16-9-21-20(27-3)22-10-16/h4-14H,1-3H3
• InChIKey: AQGNKFCCKLOEPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.506117
• LogD (pH = 7.4): 3.6292756
• Log P: 3.631155
• 摩尔折射率: 120.9914 cm^3
• 极化性: 43.985317 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: 2.61
• LOG S: -4.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5