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

• ChemBase编号: 754592
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)5-13-17-7-11-8-21(9-12(11)18-13)16-19-14(22-3)6-15(20-16)23-4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: PCWRBHIQZOPFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2701125
• LogD (pH = 7.4): 3.2905521
• Log P: 3.2908192
• 摩尔折射率: 88.3605 cm^3
• 极化性: 32.78631 Å^3
• 极化表面积: 73.26 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.17
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 5