2-(2,3-dihydro-1H-inden-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 329699
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O/c1-14(2)9-20-22-11-17-12-24(13-19(17)23-20)21(25)10-16-8-7-15-5-3-4-6-18(15)16/h3-6,11,14,16H,7-10,12-13H2,1-2H3
• InChIKey: FDRXETSJXAZFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 6-(2,3-dihydro-1H-inden-1-ylacetyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.657211
• LogD (pH = 7.4): 3.6572778
• Log P: 3.6572785
• 摩尔折射率: 99.08 cm^3
• 极化性: 37.98065 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4