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

• ChemBase编号: 848280
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H22N6/c1-10-6-13(17-5)21-15(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: OAIOUQKIQNTAKW-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}-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,6-dimethylpyrimidin-4-amine
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4893731
• LogD (pH = 7.4): 2.759
• Log P: 3.2123587
• 摩尔折射率: 89.8318 cm^3
• 极化性: 32.460403 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: 2.75
• LOG S: -3.73
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3