2-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 592609
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)Nc2c(N3C(=O)OCC3)cccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccccc1N1CCOC1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-13(2)9-18-21-10-14-11-24(12-16(14)22-18)19(26)23-15-5-3-4-6-17(15)25-7-8-28-20(25)27/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,23,26)
• InChIKey: PMSOLGMWRWHIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-isobutyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.098055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7097003
• LogD (pH = 7.4): 2.709759
• Log P: 2.709768
• 摩尔折射率: 104.7348 cm^3
• 极化性: 39.262447 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4