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

• ChemBase编号: 433281
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(c1sc(nc1)N)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cnc(s2)N)c2c(N1)n(nc2C)c1ccc(cc1)C
• InChI: InChI=1S/C17H17N5OS/c1-9-3-5-11(6-4-9)22-16-15(10(2)21-22)12(7-14(23)20-16)13-8-19-17(18)24-13/h3-6,8,12H,7H2,1-2H3,(H2,18,19)(H,20,23)
• InChIKey: RRKHQYXLWIYPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-1,3-thiazol-5-yl)-3-methyl-1-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-amino-1,3-thiazol-5-yl)-3-methyl-1-(4-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-amino-1,3-thiazol-5-yl)-3-methyl-1-(4-methylphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.950087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3344736
• LogD (pH = 7.4): 2.4029367
• Log P: 2.4038992
• 摩尔折射率: 95.3204 cm^3
• 极化性: 35.429394 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.73
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2