3-(4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 517930
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H20N8/c1-3-15-14-11-27(8-6-16(14)25-24-15)19-13-10-21-26(2)18(13)22-17(23-19)12-5-4-7-20-9-12/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H,24,25)
• InChIKey: FUBXUKUUTRLEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3641348
• LogD (pH = 7.4): 2.3738236
• Log P: 2.3739486
• 摩尔折射率: 126.7182 cm^3
• 极化性: 39.187458 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.97
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3