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

• ChemBase编号: 324830
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)C(C)(C)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)18(23)22-11-14-10-20-17(21-16(14)12-22)9-13-5-7-15(24-4)8-6-13/h5-8,10H,9,11-12H2,1-4H3
• InChIKey: JUSATVVVNPFUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2,2-dimethylpropan-1-one
• 别名: 6-(2,2-dimethylpropanoyl)-2-(4-methoxybenzyl)-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): 3.1020415
• LogD (pH = 7.4): 3.1020575
• Log P: 3.1020577
• 摩尔折射率: 93.0805 cm^3
• 极化性: 35.77336 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: 1.77
• LOG S: -3.08
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4