3-(1-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 745104
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCc2c(C1)c[nH]n2)c1cccnc1
• InChI: InChI=1S/C17H16N8/c1-24-16-13(9-20-24)17(22-15(21-16)11-3-2-5-18-7-11)25-6-4-14-12(10-25)8-19-23-14/h2-3,5,7-9H,4,6,10H2,1H3,(H,19,23)
• InChIKey: JWEMTZADDBHVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• IUPAC传统名: 3-(1-methyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 1-methyl-6-(3-pyridinyl)-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.777149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9167222
• LogD (pH = 7.4): 1.9253474
• Log P: 1.9254587
• 摩尔折射率: 116.9341 cm^3
• 极化性: 35.584755 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.23
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2