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

• ChemBase编号: 599150
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CC1=CCCCC1)C
• InChI: InChI=1S/C18H25N3O/c1-13(2)8-17-19-10-15-11-21(12-16(15)20-17)18(22)9-14-6-4-3-5-7-14/h6,10,13H,3-5,7-9,11-12H2,1-2H3
• InChIKey: VNLFTKABVVMGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 6-(cyclohex-1-en-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): 2.8892927
• LogD (pH = 7.4): 2.8893592
• Log P: 2.8893602
• 摩尔折射率: 88.5968 cm^3
• 极化性: 33.744934 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: 2.76
• LOG S: -3.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4