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

• ChemBase编号: 781701
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C15H18N6S/c1-2-7-22-15-18-8-12(9-19-15)14-17-4-6-21(14)5-3-13-10-16-11-20-13/h4,6,8-11H,2-3,5,7H2,1H3,(H,16,20)
• InChIKey: MSMLGYBPFNARJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9621222
• LogD (pH = 7.4): 2.1076121
• Log P: 2.186755
• 摩尔折射率: 99.4467 cm^3
• 极化性: 34.161972 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.71
• LOG S: -2.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7