1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 491751
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(noc1CCC(=O)N1Cc2c(nc(nc2)CC)C1)c1cnccc1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c1-2-15-20-9-13-10-24(11-14(13)21-15)17(25)6-5-16-22-18(23-26-16)12-4-3-7-19-8-12/h3-4,7-9H,2,5-6,10-11H2,1H3
• InChIKey: WKJAGHJHKMJOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 2-ethyl-6-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4698223
• LogD (pH = 7.4): 1.4756135
• Log P: 1.475688
• 摩尔折射率: 105.4385 cm^3
• 极化性: 35.941303 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.34
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5