2,4-dimethoxy-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3,5-triazine

• ChemBase编号: 376082
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nc(nc(n1)OC)OC)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1nc(nc(n1)OC)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C15H20N6O2/c1-9(2)5-12-16-6-10-7-21(8-11(10)17-12)13-18-14(22-3)20-15(19-13)23-4/h6,9H,5,7-8H2,1-4H3
• InChIKey: TWLIZLUNBMUICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1,3,5-triazine
• 别名: 6-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.046125
• LogD (pH = 7.4): 3.0462315
• Log P: 3.046233
• 摩尔折射率: 87.4248 cm^3
• 极化性: 31.937809 Å^3
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 5