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

• ChemBase编号: 540139
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(N2Cc3c(nc(nc3)CC(C)C)C2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H23N5O/c1-13(2)8-19-22-10-15-11-26(12-17(15)24-19)20-9-14(3)23-21(25-20)16-6-4-5-7-18(16)27/h4-7,9-10,13,27H,8,11-12H2,1-3H3
• InChIKey: COPCYZLPVMBONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl}phenol
• 别名: 2-[4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.34026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.488479
• LogD (pH = 7.4): 4.391731
• Log P: 4.619984
• 摩尔折射率: 117.1581 cm^3
• 极化性: 40.36251 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.97
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4