2-(benzylsulfanyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidine

• ChemBase编号: 576540
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CSc1ncc(cn1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C18H19N5S/c1-2-4-14(5-3-1)13-24-18-19-8-15(9-20-18)11-23-7-6-17-16(12-23)10-21-22-17/h1-5,8-10H,6-7,11-13H2,(H,21,22)
• InChIKey: FEWAQJXPTIFPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrimidine
• 别名: 5-{[2-(benzylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9281101
• LogD (pH = 7.4): 2.603512
• Log P: 3.0171995
• 摩尔折射率: 99.6635 cm^3
• 极化性: 37.53186 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: 2.17
• LOG S: -2.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5