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

• ChemBase编号: 855684
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(n(Cc2cn(nc2)CC)ccn1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1Cc1cnn(c1)CC
• InChI: InChI=1S/C16H20N6S/c1-3-7-23-16-18-9-14(10-19-16)15-17-5-6-21(15)11-13-8-20-22(4-2)12-13/h5-6,8-10,12H,3-4,7,11H2,1-2H3
• InChIKey: RSRKUNQBYJBIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• IUPAC传统名: 5-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-2-(propylsulfanyl)pyrimidine
• 别名: 5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(propylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4086845
• LogD (pH = 7.4): 2.7633877
• Log P: 2.7714083
• 摩尔折射率: 115.9667 cm^3
• 极化性: 35.992046 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7