6-ethyl-2-methoxy-3-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 690743
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2C(=O)N(Cc2nc1OC)CC)C(C)C
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C20H25N7O2/c1-6-27-10-15-13(20(27)28)7-12(19(23-15)29-5)8-21-17-14-9-22-26(4)18(14)25-16(24-17)11(2)3/h7,9,11H,6,8,10H2,1-5H3,(H,21,24,25)
• InChIKey: BYLSTBBSXZLSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-3-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-3-{[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.011196
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1528237
• LogD (pH = 7.4): 2.1529582
• Log P: 2.15296
• 摩尔折射率: 123.1243 cm^3
• 极化性: 41.243637 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.16
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6