4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 768560
• 分子式: C16H15ClN6O2
• 平均质量: 358.7823
• 单一同位素质量: 358.09450143
• SMILES: c12c(NC(=O)CC2c2n3c(nc2C)ccc(c3)Cl)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C16H15ClN6O2/c1-7-14(23-6-8(17)3-4-10(23)19-7)9-5-11(24)20-15-12(9)13(21-22-15)16(25)18-2/h3-4,6,9H,5H2,1-2H3,(H,18,25)(H2,20,21,22,24)
• InChIKey: FMYSDNFCDNGQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7400866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5467856
• LogD (pH = 7.4): -0.021477072
• Log P: 0.033494797
• 摩尔折射率: 94.6025 cm^3
• 极化性: 34.126385 Å^3
• 极化表面积: 104.18 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: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 2