2-(butylsulfanyl)-5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase编号: 724349
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SCCCC)C1CCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H27N5S/c1-2-3-9-25-19-20-10-14(11-21-19)12-24-8-7-17-16(13-24)18(23-22-17)15-5-4-6-15/h10-11,15H,2-9,12-13H2,1H3,(H,22,23)
• InChIKey: LJTQXQFSOMVHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidine
• 别名: 5-{[2-(butylthio)pyrimidin-5-yl]methyl}-3-cyclobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6956317
• LogD (pH = 7.4): 3.3101773
• Log P: 3.6338367
• 摩尔折射率: 106.0819 cm^3
• 极化性: 40.017807 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7