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

• ChemBase编号: 841327
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1CCC(=O)N1Cc2c(nc(nc2)CC)C1)c1cc(ccc1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-3-17-21-10-15-11-25(12-16(15)22-17)19(26)8-7-18-23-20(24-27-18)14-6-4-5-13(2)9-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3
• InChIKey: HAWGFTUMCZYEHU-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-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 2-ethyl-6-{3-[3-(3-methylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2091825
• LogD (pH = 7.4): 3.209261
• Log P: 3.209262
• 摩尔折射率: 112.6366 cm^3
• 极化性: 38.575977 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5