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

• ChemBase编号: 420552
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)nc(cc(n1)C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H21N5/c1-10(2)5-15-17-7-13-8-21(9-14(13)20-15)16-18-11(3)6-12(4)19-16/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: QHVNSMTXKJSBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine
• 别名: 6-(4,6-dimethylpyrimidin-2-yl)-2-isobutyl-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): 2.7390256
• LogD (pH = 7.4): 2.830391
• Log P: 2.831693
• 摩尔折射率: 83.9901 cm^3
• 极化性: 31.245079 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: 2.52
• LOG S: -3.42
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3