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

• ChemBase编号: 730807
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)C(C(C)C)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(C(C)C)O
• InChI: InChI=1S/C19H23N3O3/c1-12(2)18(23)19(24)22-10-14-9-20-17(21-16(14)11-22)8-13-4-6-15(25-3)7-5-13/h4-7,9,12,18,23H,8,10-11H2,1-3H3
• InChIKey: UKPZUNUXXZZLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methylbutan-1-one
• IUPAC传统名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methylbutan-1-one
• 别名: 1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.943697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9226526
• LogD (pH = 7.4): 1.922667
• Log P: 1.9226685
• 摩尔折射率: 94.5698 cm^3
• 极化性: 36.402718 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5