2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 769958
• 分子式: C18H20FN5S
• 平均质量: 357.4483032
• 单一同位素质量: 357.14234489
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5S/c1-2-25-18-20-9-12(10-21-18)11-24-7-3-4-16(24)17-22-14-6-5-13(19)8-15(14)23-17/h5-6,8-10,16H,2-4,7,11H2,1H3,(H,22,23)
• InChIKey: WFADFPOEYCBTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(ethylthio)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.4772625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.771941
• LogD (pH = 7.4): 3.3781693
• Log P: 3.3955188
• 摩尔折射率: 99.1205 cm^3
• 极化性: 38.856426 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.07
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5