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

• ChemBase编号: 712754
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)C(O)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(O)C
• InChI: InChI=1S/C17H19N3O3/c1-11(21)17(22)20-9-13-8-18-16(19-15(13)10-20)7-12-3-5-14(23-2)6-4-12/h3-6,8,11,21H,7,9-10H2,1-2H3
• InChIKey: XWCCKPYVSLWSHW-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}propan-1-one
• IUPAC传统名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.471589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.048543
• LogD (pH = 7.4): 1.0485582
• Log P: 1.0485588
• 摩尔折射率: 85.5742 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.97
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4