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

• ChemBase编号: 819358
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)C(SCC)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCSC(C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N3O2S/c1-4-25-13(2)19(23)22-11-15-10-20-18(21-17(15)12-22)9-14-5-7-16(24-3)8-6-14/h5-8,10,13H,4,9,11-12H2,1-3H3
• InChIKey: PMBPGBZKCFNRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[2-(ethylthio)propanoyl]-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): 2.6377716
• LogD (pH = 7.4): 2.637787
• Log P: 2.6377873
• 摩尔折射率: 101.15 cm^3
• 极化性: 38.83983 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6