2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine

• ChemBase编号: 637218
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: N1(c2nc(ncc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccnc(n1)C)C
• InChI: InChI=1S/C15H19N5/c1-10(2)6-14-17-7-12-8-20(9-13(12)19-14)15-4-5-16-11(3)18-15/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: DZVDNCCHCWMSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine
• 别名: 2-isobutyl-6-(2-methylpyrimidin-4-yl)-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): 2.2200549
• LogD (pH = 7.4): 2.9616656
• Log P: 2.9896507
• 摩尔折射率: 79.799 cm^3
• 极化性: 29.478952 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: 0.89
• LOG S: -1.93
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3