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

• ChemBase编号: 346609
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SCCC)C1CCC1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H25N5S/c1-2-8-24-18-19-9-13(10-20-18)11-23-7-6-16-15(12-23)17(22-21-16)14-4-3-5-14/h9-10,14H,2-8,11-12H2,1H3,(H,21,22)
• InChIKey: QVISNRCAZSIJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(propylsulfanyl)pyrimidine
• IUPAC传统名: 5-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(propylsulfanyl)pyrimidine
• 别名: 3-cyclobutyl-5-{[2-(propylthio)pyrimidin-5-yl]methyl}-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): 1.2510623
• LogD (pH = 7.4): 2.865608
• Log P: 3.189268
• 摩尔折射率: 101.4809 cm^3
• 极化性: 38.175556 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: 2.98
• LOG S: -3.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6