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

• ChemBase编号: 756554
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CC1=CCCCC1
• InChI: InChI=1S/C18H25N3O/c1-18(2,3)17-19-10-14-11-21(12-15(14)20-17)16(22)9-13-7-5-4-6-8-13/h7,10H,4-6,8-9,11-12H2,1-3H3
• InChIKey: ANKDNMANOFTXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(cyclohex-1-en-1-yl)ethanone
• 别名: 2-tert-butyl-6-(cyclohex-1-en-1-ylacetyl)-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): 3.2877297
• LogD (pH = 7.4): 3.2877655
• Log P: 3.287766
• 摩尔折射率: 88.5227 cm^3
• 极化性: 33.744263 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: 2.57
• LOG S: -3.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3