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

• ChemBase编号: 347119
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: N1(c2c(c(ncn2)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C14H17N5/c1-4-13-15-5-11-6-19(7-12(11)18-13)14-9(2)10(3)16-8-17-14/h5,8H,4,6-7H2,1-3H3
• InChIKey: UXVZKSPVECTZCA-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}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,6-dimethylpyrimidine
• 别名: 6-(5,6-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): 1.9441586
• LogD (pH = 7.4): 2.352915
• Log P: 2.3618186
• 摩尔折射率: 75.6577 cm^3
• 极化性: 27.561806 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: 0.64
• LOG S: -1.61
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2