4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 858930
• 分子式: C17H13ClN6OS
• 平均质量: 384.84272
• 单一同位素质量: 384.05600775
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(nc2n1ccs2)Cl
• Canonical SMILES: O=C1CC(c2c(Cl)nc3n2ccs3)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C17H13ClN6OS/c1-23-16-12(13(22-23)10-4-2-3-5-19-10)9(8-11(25)20-16)14-15(18)21-17-24(14)6-7-26-17/h2-7,9H,8H2,1H3,(H,20,25)
• InChIKey: QUMPICRYJHUFJL-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}-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.151052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1420329
• LogD (pH = 7.4): 2.142119
• Log P: 2.1421208
• 摩尔折射率: 122.4965 cm^3
• 极化性: 38.17669 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.94
• LOG S: -3.66
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2