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

• ChemBase编号: 452029
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H22N6/c1-10-6-13(21-15(17-5)19-10)22-8-11-7-18-14(16(2,3)4)20-12(11)9-22/h6-7H,8-9H2,1-5H3,(H,17,19,21)
• InChIKey: QTWAEEZBVVGHEI-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}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.981585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4562908
• LogD (pH = 7.4): 2.689494
• Log P: 3.2123587
• 摩尔折射率: 89.8318 cm^3
• 极化性: 32.460304 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 0.63
• LOG S: -1.91
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3