4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 496342
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(N3Cc4c([nH]nc4CC)CC3)nc(nc1n(nc2)C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H19N7/c1-4-12-11-8-22(6-5-13(11)20-19-12)15-10-7-16-21(3)14(10)17-9(2)18-15/h7H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: AJUDNJVVIGSMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,6-dimethylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.786204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6230346
• LogD (pH = 7.4): 1.762283
• Log P: 1.764376
• 摩尔折射率: 98.0884 cm^3
• 极化性: 31.578287 Å^3
• 极化表面积: 75.52 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: 0.33
• LOG S: -2.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2