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

• ChemBase编号: 611679
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C14H19N7/c1-14(2,3)12-17-5-8-6-21(7-9(8)18-12)11-4-10(15)19-13(16)20-11/h4-5H,6-7H2,1-3H3,(H4,15,16,19,20)
• InChIKey: VRQNZXZICSHVBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.066376
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.075171
• LogD (pH = 7.4): 2.359865
• Log P: 2.5199673
• 摩尔折射率: 84.7608 cm^3
• 极化性: 30.0046 Å^3
• 极化表面积: 106.84 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: 2
• Log P: 0.12
• LOG S: -2.69
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 2