4-cyclopentyl-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine

• ChemBase编号: 331744
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: N1(c2nc(C3CCCC3)ccn2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H21N5/c1-2-16-19-9-13-10-22(11-15(13)20-16)17-18-8-7-14(21-17)12-5-3-4-6-12/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: KYEVUKXHOAOAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(4-cyclopentylpyrimidin-2-yl)-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.451334
• LogD (pH = 7.4): 3.45838
• Log P: 3.4584706
• 摩尔折射率: 86.8502 cm^3
• 极化性: 32.435287 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.64
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3