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

• ChemBase编号: 440928
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)C(CCSC)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CSCCC(C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)O
• InChI: InChI=1S/C19H23N3O3S/c1-25-15-5-3-13(4-6-15)9-18-20-10-14-11-22(12-16(14)21-18)19(24)17(23)7-8-26-2/h3-6,10,17,23H,7-9,11-12H2,1-2H3
• InChIKey: WJXDHCJGUHKWIW-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}-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(methylsulfanyl)butan-1-one
• 别名: 1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.141205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6635021
• LogD (pH = 7.4): 1.6635169
• Log P: 1.6635178
• 摩尔折射率: 102.6629 cm^3
• 极化性: 39.466553 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7