3-(4-{3-cyclopropyl-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: 438735
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)c2cnccc2)n(nc3)C)C1)C1CC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCc2c(C1)c(n[nH]2)C1CC1)c1cccnc1
• InChI: InChI=1S/C20H20N8/c1-27-19-14(10-22-27)20(24-18(23-19)13-3-2-7-21-9-13)28-8-6-16-15(11-28)17(26-25-16)12-4-5-12/h2-3,7,9-10,12H,4-6,8,11H2,1H3,(H,25,26)
• InChIKey: JTOJYVUSLAQPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.689959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4308596
• LogD (pH = 7.4): 2.4400573
• Log P: 2.4401758
• 摩尔折射率: 129.4905 cm^3
• 极化性: 40.300285 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: 1.4
• LOG S: -4.26
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3