2,3-dimethyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 366042
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1nc(oc1C)c1sccc1)C)C
• Canonical SMILES: Cc1oc(nc1CN1Cc2c(C1)c(=O)n(c(n2)C)C)c1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-10-13(19-16(23-10)15-5-4-6-24-15)8-21-7-12-14(9-21)18-11(2)20(3)17(12)22/h4-6H,7-9H2,1-3H3
• InChIKey: IJAMOQIMVUCABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7521143
• LogD (pH = 7.4): 0.9578057
• Log P: 0.9611738
• 摩尔折射率: 103.1475 cm^3
• 极化性: 35.37898 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3