2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 738142
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12c(noc1CCN(C2)c1nc(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H16N4O/c1-12-18-9-7-16(19-12)21-10-8-15-14(11-21)17(20-22-15)13-5-3-2-4-6-13/h2-7,9H,8,10-11H2,1H3
• InChIKey: HLKROWUCIMZBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-(2-methylpyrimidin-4-yl)-3-phenyl-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): 2.4978611
• LogD (pH = 7.4): 3.291418
• Log P: 3.3228881
• 摩尔折射率: 86.2051 cm^3
• 极化性: 32.68396 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: 1.73
• LOG S: -2.81
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2