4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 412021
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2nc(ncc2)SC)ccc1
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C19H18N6S/c1-24-13-20-11-16(24)12-25-9-7-18(23-25)15-5-3-4-14(10-15)17-6-8-21-19(22-17)26-2/h3-11,13H,12H2,1-2H3
• InChIKey: PYVDCWLGRANGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0702574
• LogD (pH = 7.4): 3.5351596
• Log P: 3.6004303
• 摩尔折射率: 116.2006 cm^3
• 极化性: 42.137466 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: 2.81
• LOG S: -4.25
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5