3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4,7-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 355847
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1c2c(C(C1=O)CC(=O)N1Cc3c(nc(nc3)CC)C1)c(ccc2C)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC1C(=O)Nc2c1c(C)ccc2C
• InChI: InChI=1S/C20H22N4O2/c1-4-16-21-8-13-9-24(10-15(13)22-16)17(25)7-14-18-11(2)5-6-12(3)19(18)23-20(14)26/h5-6,8,14H,4,7,9-10H2,1-3H3,(H,23,26)
• InChIKey: GJVYXPAORKLILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4,7-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4,7-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4,7-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Log P: 2.3760111
• 摩尔折射率: 100.6844 cm^3
• 极化性: 37.26267 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.871337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3759313
• LogD (pH = 7.4): 2.3760087

Provided by Chembridge

• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1