2,5-dimethyl-4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase编号: 354807
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H20N4O/c1-14-12-23-15(2)24-22(14)26-11-10-20-19(13-26)21(25-27-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: JMQOOZAEBJSHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-(2,5-dimethylpyrimidin-4-yl)-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.157479
• LogD (pH = 7.4): 4.8035274
• Log P: 4.823565
• 摩尔折射率: 107.6965 cm^3
• 极化性: 42.010017 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2