4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 404684
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(C3c4c(NC(=O)C3)[nH]nc4c3occc3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1cnn2c1nc(C)cc2C)c1ccco1
• InChI: InChI=1S/C18H16N6O2/c1-9-6-10(2)24-18(20-9)12(8-19-24)11-7-14(25)21-17-15(11)16(22-23-17)13-4-3-5-26-13/h3-6,8,11H,7H2,1-2H3,(H2,21,22,23,25)
• InChIKey: SXIKNMQMBWPBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.490714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4348212
• LogD (pH = 7.4): 1.4314733
• Log P: 1.4348975
• 摩尔折射率: 106.3821 cm^3
• 极化性: 36.14634 Å^3
• 极化表面积: 101.11 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 2