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

• ChemBase编号: 777266
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(n(ccn1)CCn1c(ncc1)C)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1CCn1ccnc1C
• InChI: InChI=1S/C15H18N6S/c1-3-22-15-18-10-13(11-19-15)14-17-5-7-21(14)9-8-20-6-4-16-12(20)2/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: QDODUJTWBSTLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(ethylthio)-5-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38297337
• LogD (pH = 7.4): 1.5207322
• Log P: 1.7697365
• 摩尔折射率: 99.5593 cm^3
• 极化性: 34.080666 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.62
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6