2-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 653739
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cnc(nc1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H23N5S/c1-3-13(2)25-19-20-8-14(9-21-19)10-24-11-15(12-24)18-22-16-6-4-5-7-17(16)23-18/h4-9,13,15H,3,10-12H2,1-2H3,(H,22,23)
• InChIKey: RFUSPKVTLZNOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}azetidin-3-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1005278
• LogD (pH = 7.4): 3.3979225
• Log P: 3.4881876
• 摩尔折射率: 103.3971 cm^3
• 极化性: 40.999256 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6