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

• ChemBase编号: 539400
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)CCO)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: OCCC(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H19N3O3/c1-23-14-4-2-12(3-5-14)8-16-18-9-13-10-20(11-15(13)19-16)17(22)6-7-21/h2-5,9,21H,6-8,10-11H2,1H3
• InChIKey: VXXYTZAGIFPSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7148276
• LogD (pH = 7.4): 0.71484315
• Log P: 0.7148434
• 摩尔折射率: 85.7797 cm^3
• 极化性: 32.72805 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: -0.09
• LOG S: -2.72
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5