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

• ChemBase编号: 660391
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ncc(c1N)C
• Canonical SMILES: Nc1nc(ncc1C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H20N6/c1-9-5-18-14(20-12(9)16)21-7-10-6-17-13(15(2,3)4)19-11(10)8-21/h5-6H,7-8H2,1-4H3,(H2,16,18,20)
• InChIKey: LPPSKDMNNRLZHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.097135
• LogD (pH = 7.4): 3.0763333
• Log P: 3.174112
• 摩尔折射率: 84.7881 cm^3
• 极化性: 30.622492 Å^3
• 极化表面积: 80.82 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: 1
• Log P: 1.96
• LOG S: -2.95
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2