3-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 825815
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)[nH]nc2C
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2C)c1cnn2c1nccc2
• InChI: InChI=1S/C13H12N6O/c1-7-11-8(5-10(20)16-12(11)18-17-7)9-6-15-19-4-2-3-14-13(9)19/h2-4,6,8H,5H2,1H3,(H2,16,17,18,20)
• InChIKey: WPBVUXUUSAGKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.9754715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1413303
• LogD (pH = 7.4): 0.14199403
• Log P: 0.14201389
• 摩尔折射率: 84.0773 cm^3
• 极化性: 26.587301 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.67
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 1