2-ethyl-4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine

• ChemBase编号: 742114
• 分子式: C19H20N8S
• 平均质量: 392.4807
• 单一同位素质量: 392.15316368
• SMILES: c1(c(ncn1CCSc1n(nnn1)C)c1ccccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(CCSc2nnnn2C)cnc1c1ccccc1
• InChI: InChI=1S/C19H20N8S/c1-3-16-20-10-9-15(22-16)18-17(14-7-5-4-6-8-14)21-13-27(18)11-12-28-19-23-24-25-26(19)2/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: AIFJFGCOKDBUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine
• IUPAC传统名: 2-ethyl-4-(3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-phenylimidazol-4-yl)pyrimidine
• 别名: 2-ethyl-4-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-phenyl-1H-imidazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.371239
• LogD (pH = 7.4): 3.4393198
• Log P: 3.4402692
• 摩尔折射率: 123.232 cm^3
• 极化性: 43.965057 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.03
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 7