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

• ChemBase编号: 775917
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C23H21N3O/c27-22(12-18-11-10-16-6-4-5-9-20(16)18)26-14-19-13-24-23(25-21(19)15-26)17-7-2-1-3-8-17/h1-9,13,18H,10-12,14-15H2
• InChIKey: LPUOZEUEWFDGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{2-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-(2,3-dihydro-1H-inden-1-ylacetyl)-2-phenyl-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): 4.123461
• LogD (pH = 7.4): 4.123478
• Log P: 4.1234784
• 摩尔折射率: 116.0902 cm^3
• 极化性: 40.99116 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3