1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 364988
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)C(OC)(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COC(C(=O)N1Cc2c(C1)nc(nc2)C(C)(C)C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-14(2,3)12-16-7-10-8-18(9-11(10)17-12)13(19)15(4,5)20-6/h7H,8-9H2,1-6H3
• InChIKey: QPDPGTZGAJMAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-methoxy-2-methylpropan-1-one
• 别名: 2-tert-butyl-6-(2-methoxy-2-methylpropanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0558567
• LogD (pH = 7.4): 2.0558918
• Log P: 2.0558922
• 摩尔折射率: 77.556 cm^3
• 极化性: 29.891174 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 0.72
• LOG S: -1.84
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3