5-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 714427
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c12c([nH]nc2CCN(c2c3c(nc(n2)C)n(nc3)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H18N8O/c1-8-18-13-9(6-17-22(13)3)14(19-8)23-5-4-11-10(7-23)12(21-20-11)15(24)16-2/h6H,4-5,7H2,1-3H3,(H,16,24)(H,20,21)
• InChIKey: BDURZTLKLBOVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.55
• LOG S: -0.71
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.20448045
• LogD (pH = 7.4): 0.20046747
• Log P: 0.20477316
• 摩尔折射率: 102.1569 cm^3
• 极化性: 32.70688 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.3893795
• 质子受体: 6