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

• ChemBase编号: 478267
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)C(Oc2ccccc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-13(24-15-8-6-5-7-9-15)17(23)22-11-14-10-20-18(19(2,3)4)21-16(14)12-22/h5-10,13H,11-12H2,1-4H3
• InChIKey: QLXVOLLFYPNIGP-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-phenoxypropan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-phenoxypropan-1-one
• 别名: 2-tert-butyl-6-(2-phenoxypropanoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.186262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5046237
• LogD (pH = 7.4): 3.5046592
• Log P: 3.5046597
• 摩尔折射率: 92.3514 cm^3
• 极化性: 35.77766 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4