1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-cyclopentylpropan-1-one

• ChemBase编号: 794763
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC2CCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCC1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-18(2,3)17-19-10-14-11-21(12-15(14)20-17)16(22)9-8-13-6-4-5-7-13/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: CXPKYQJCPUGJFB-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}-3-cyclopentylpropan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-cyclopentylpropan-1-one
• 别名: 2-tert-butyl-6-(3-cyclopentylpropanoyl)-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): 3.6594114
• LogD (pH = 7.4): 3.6594472
• Log P: 3.6594477
• 摩尔折射率: 87.6727 cm^3
• 极化性: 33.985104 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: 2.63
• LOG S: -3.64
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4