6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine

• ChemBase编号: 502867
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)N
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C14H19N7/c1-8(2)3-12-17-5-9-6-21(7-10(9)18-12)13-4-11(15)19-14(16)20-13/h4-5,8H,3,6-7H2,1-2H3,(H4,15,16,19,20)
• InChIKey: UHTSFHTZDFXNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• 别名: 6-(2-isobutyl-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): 0.67673403
• LogD (pH = 7.4): 1.9614587
• Log P: 2.1215615
• 摩尔折射率: 84.8349 cm^3
• 极化性: 30.005259 Å^3
• 极化表面积: 106.84 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: 0.3
• LOG S: -2.85
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 3