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

• ChemBase编号: 524397
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: N1(c2nc(ncc2C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(C)ncc1C
• InChI: InChI=1S/C14H17N5/c1-4-13-16-6-11-7-19(8-12(11)18-13)14-9(2)5-15-10(3)17-14/h5-6H,4,7-8H2,1-3H3
• InChIKey: AYSBTZWJUJCZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,5-dimethylpyrimidine
• 别名: 6-(2,5-dimethylpyrimidin-4-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): 2.142078
• LogD (pH = 7.4): 2.7434766
• Log P: 2.7612875
• 摩尔折射率: 75.6906 cm^3
• 极化性: 27.562962 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.46
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2