5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 414985
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12n(ncc1CN1C(c3c([nH]cn3)CC1)CCSC)c(cc(n2)C)C
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H24N6S/c1-12-8-13(2)24-18(22-12)14(9-21-24)10-23-6-4-15-17(20-11-19-15)16(23)5-7-25-3/h8-9,11,16H,4-7,10H2,1-3H3,(H,19,20)
• InChIKey: AQPRUMAKKASPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• 别名: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.999977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21006782
• LogD (pH = 7.4): 1.4492942
• Log P: 1.5641567
• 摩尔折射率: 113.9828 cm^3
• 极化性: 38.9854 Å^3
• 极化表面积: 62.11 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: 1.1
• LOG S: -1.73
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5