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

• ChemBase编号: 383476
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-12(2)7-18-21-9-13-10-24(11-17(13)22-18)19(25)8-16-14-5-3-4-6-15(14)20(26)23-16/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,23,26)
• InChIKey: RPCDLNDUGMUSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.238894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8001128
• LogD (pH = 7.4): 1.8001794
• Log P: 1.8001803
• 摩尔折射率: 98.3677 cm^3
• 极化性: 37.209846 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.08
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4