2-(pyrrolidin-1-yl)-5-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 362203
• 分子式: C15H18N8S
• 平均质量: 342.42202
• 单一同位素质量: 342.13751362
• SMILES: c1(n(ccn1)CCSc1ncn[nH]1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)c1nccn1CCSc1ncn[nH]1
• InChI: InChI=1S/C15H18N8S/c1-2-5-23(4-1)14-17-9-12(10-18-14)13-16-3-6-22(13)7-8-24-15-19-11-20-21-15/h3,6,9-11H,1-2,4-5,7-8H2,(H,19,20,21)
• InChIKey: OBJHWQVDJKZBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-5-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-5-{1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-pyrrolidin-1-yl-5-{1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 7.4170485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4160322
• LogD (pH = 7.4): 1.5462066
• Log P: 1.6789628
• 摩尔折射率: 106.9769 cm^3
• 极化性: 35.608356 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6