4-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 524565
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12c(N3Cc4n(nc(c4)CN(C)C)CC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1c(cnc2c1c(C)nn2C)C(=O)O)C
• InChI: InChI=1S/C18H23N7O2/c1-11-15-16(14(18(26)27)8-19-17(15)23(4)20-11)24-5-6-25-13(10-24)7-12(21-25)9-22(2)3/h7-8H,5-6,9-10H2,1-4H3,(H,26,27)
• InChIKey: BFCKOIQVYBJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 4-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 4-[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.378305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1071177
• LogD (pH = 7.4): -2.4422996
• Log P: -2.1052046
• 摩尔折射率: 124.8061 cm^3
• 极化性: 38.265163 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4