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

• ChemBase编号: 626981
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O/c1-15(2)10-21-23-12-18-13-25(14-20(18)24-21)22(26)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: ISLPVYNYWHMLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(naphthalen-1-yl)ethanone
• 别名: 2-isobutyl-6-(1-naphthylacetyl)-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): 3.9005384
• LogD (pH = 7.4): 3.9006052
• Log P: 3.900606
• 摩尔折射率: 103.1416 cm^3
• 极化性: 40.805843 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: 3.23
• LOG S: -4.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4