2-(4-methylphenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 659806
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)COc2ccc(cc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)COc1ccc(cc1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-13(2)8-18-20-9-15-10-22(11-17(15)21-18)19(23)12-24-16-6-4-14(3)5-7-16/h4-7,9,13H,8,10-12H2,1-3H3
• InChIKey: SIIPYVBRDRDNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(4-methylphenoxy)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.483608
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0814977
• LogD (pH = 7.4): 3.0815642
• Log P: 3.0815651
• 摩尔折射率: 92.9728 cm^3
• 极化性: 35.700882 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: 2.13
• LOG S: -3.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5