1-(5-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase编号: 680805
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n1c(n(c2c1cc(n1c(c3cnc(nc3)SCC)ncc1)cc2)C)C(O)C
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1ccc2c(c1)nc(n2C)C(O)C
• InChI: InChI=1S/C19H20N6OS/c1-4-27-19-21-10-13(11-22-19)18-20-7-8-25(18)14-5-6-16-15(9-14)23-17(12(2)26)24(16)3/h5-12,26H,4H2,1-3H3
• InChIKey: WDFLCBWBCARNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC传统名: 1-(5-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}-1-methyl-1,3-benzodiazol-2-yl)ethanol
• 别名: 1-(5-{2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-methyl-1H-benzimidazol-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.8439665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5052607
• LogD (pH = 7.4): 2.777494
• Log P: 2.7822185
• 摩尔折射率: 127.719 cm^3
• 极化性: 43.04795 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.06
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5