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

• ChemBase编号: 392834
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-10(2)24-14-6-13(21-16(18)22-14)23-8-11-7-19-15(17(3,4)5)20-12(11)9-23/h6-7,10H,8-9H2,1-5H3,(H2,18,21,22)
• InChIKey: WMBXAUMKVOUEGK-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-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-isopropoxypyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.331537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6552334
• LogD (pH = 7.4): 3.7778833
• Log P: 3.8648746
• 摩尔折射率: 95.691 cm^3
• 极化性: 35.068264 Å^3
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.49
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4