6-tert-butyl-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 825839
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H25N7/c1-6-13-12-10-25(8-7-14(12)23-22-13)16-11-9-19-24(5)15(11)20-17(21-16)18(2,3)4/h9H,6-8,10H2,1-5H3,(H,22,23)
• InChIKey: YIAOAJGTXMCNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-tert-butyl-4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: 6-tert-butyl-4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.786204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.538239
• LogD (pH = 7.4): 3.5399003
• Log P: 3.5399218
• 摩尔折射率: 111.7908 cm^3
• 极化性: 37.09534 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3