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

• ChemBase编号: 337623
• 分子式: C12H14N8OS
• 平均质量: 318.35756
• 单一同位素质量: 318.10112811
• SMILES: c1(n(nnn1)C)SCCn1c(c2cnc(nc2)OC)ncc1
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCSc1nnnn1C
• InChI: InChI=1S/C12H14N8OS/c1-19-12(16-17-18-19)22-6-5-20-4-3-13-10(20)9-7-14-11(21-2)15-8-9/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: ARJKTDYQIRVGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.93479496
• 摩尔折射率: 106.0856 cm^3
• 极化性: 31.316574 Å^3
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5403005
• LogD (pH = 7.4): 0.9255428

Provided by Chembridge

• Log P: 0.38
• LOG S: -1.85
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0