4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyrimidine

• ChemBase编号: 389847
• 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)C(C)(C)C)C1
• Canonical SMILES: Cc1nccc(n1)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C15H19N5/c1-10-16-6-5-13(18-10)20-8-11-7-17-14(15(2,3)4)19-12(11)9-20/h5-7H,8-9H2,1-4H3
• InChIKey: DAHGUILLHNUNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methylpyrimidine
• 别名: 2-tert-butyl-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): 2.6184916
• LogD (pH = 7.4): 3.3600717
• Log P: 3.3880563
• 摩尔折射率: 79.7249 cm^3
• 极化性: 29.478285 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: 0.7
• LOG S: -1.76
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 2