methyl 2-[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 726370
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1cnc(nc1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)c1nc2c([nH]1)cc(cc2)C(=O)OC)C
• InChI: InChI=1S/C17H18N4O2S/c1-4-10(2)24-17-18-8-12(9-19-17)15-20-13-6-5-11(16(22)23-3)7-14(13)21-15/h5-10H,4H2,1-3H3,(H,20,21)
• InChIKey: HIKOIIJWGBEAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylate
• IUPAC传统名: methyl 2-[2-(sec-butylsulfanyl)pyrimidin-5-yl]-3H-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[2-(sec-butylthio)pyrimidin-5-yl]-1H-benzimidazole-6-carboxylate

理论计算性质

JChem

• Acid pKa: 9.1968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7352407
• LogD (pH = 7.4): 3.753248
• Log P: 3.7595935
• 摩尔折射率: 105.2544 cm^3
• 极化性: 38.0021 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.1
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6