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

• ChemBase编号: 469138
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N4O/c1-14(2)8-20-22-10-16-12-25(13-18(16)23-20)21(26)9-15-11-24(3)19-7-5-4-6-17(15)19/h4-7,10-11,14H,8-9,12-13H2,1-3H3
• InChIKey: VWKJKNDRLHLHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylindol-3-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(1-methyl-1H-indol-3-yl)acetyl]-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): 3.2544541
• LogD (pH = 7.4): 3.254521
• Log P: 3.2545216
• 摩尔折射率: 102.6746 cm^3
• 极化性: 40.23891 Å^3
• 极化表面积: 51.02 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: 2.32
• LOG S: -3.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4