1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one

• ChemBase编号: 461766
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C(C)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Oc1cc(C)ccc1C(C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-6-20-22-10-16-11-24(12-18(16)23-20)21(25)15(5)26-19-9-14(4)7-8-17(19)13(2)3/h7-10,13,15H,6,11-12H2,1-5H3
• InChIKey: XJOQHMXPZXFBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-isopropyl-5-methylphenoxy)propan-1-one
• 别名: 2-ethyl-6-[2-(2-isopropyl-5-methylphenoxy)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.185759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.105788
• LogD (pH = 7.4): 4.105867
• Log P: 4.105868
• 摩尔折射率: 102.5079 cm^3
• 极化性: 39.30615 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5