4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 428265
• 分子式: C13H11ClN6O2S
• 平均质量: 350.78344
• 单一同位素质量: 350.0352723
• SMILES: c12c(NC(=O)CC2c2c(nc3n2ccs3)Cl)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C13H11ClN6O2S/c1-15-12(22)8-7-5(4-6(21)16-11(7)19-18-8)9-10(14)17-13-20(9)2-3-23-13/h2-3,5H,4H2,1H3,(H,15,22)(H2,16,18,19,21)
• InChIKey: ZAMXQWCJDWVWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-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: 7.7385087
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27484518
• LogD (pH = 7.4): 0.118245915
• Log P: 0.2773578
• 摩尔折射率: 98.6483 cm^3
• 极化性: 31.250998 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: 0.37
• LOG S: -2.08
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 2