6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 717699
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)NC
• Canonical SMILES: CNc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H21N7/c1-15(2,3)13-18-6-9-7-22(8-10(9)19-13)12-5-11(17-4)20-14(16)21-12/h5-6H,7-8H2,1-4H3,(H3,16,17,20,21)
• InChIKey: FBZBVCOAGFTEMZ-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}-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-methylpyrimidine-2,4-diamine
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4876071
• LogD (pH = 7.4): 2.7257524
• Log P: 2.857293
• 摩尔折射率: 90.2542 cm^3
• 极化性: 31.841251 Å^3
• 极化表面积: 92.85 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: 2
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3