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

• ChemBase编号: 487364
• 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)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C15H20N6/c1-9-5-12(20-14(16)18-9)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: ZTJYGIGOPGFZDY-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}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methylpyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.006552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0786809
• LogD (pH = 7.4): 2.2392678
• Log P: 2.875033
• 摩尔折射率: 84.3384 cm^3
• 极化性: 30.621233 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: 0.99
• LOG S: -2.12
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2