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

• ChemBase编号: 717179
• 分子式: C16H15FN4S
• 平均质量: 314.3805032
• 单一同位素质量: 314.10014572
• SMILES: n1(c(c2cnc(nc2)SC)ncc1)Cc1c(ccc(c1)F)C
• Canonical SMILES: CSc1ncc(cn1)c1nccn1Cc1cc(F)ccc1C
• InChI: InChI=1S/C16H15FN4S/c1-11-3-4-14(17)7-12(11)10-21-6-5-18-15(21)13-8-19-16(22-2)20-9-13/h3-9H,10H2,1-2H3
• InChIKey: TUCLYBCTZPCGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5039043
• LogD (pH = 7.4): 3.8592637
• Log P: 3.8673112
• 摩尔折射率: 98.2505 cm^3
• 极化性: 33.314476 Å^3
• 极化表面积: 43.6 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: 3.12
• LOG S: -4.16
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4