5-ethyl-4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine

• ChemBase编号: 476463
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(noc2CCN(c2nc(ncc2CC)C)C1)c1cc(F)ccc1
• Canonical SMILES: CCc1cnc(nc1N1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C19H19FN4O/c1-3-13-10-21-12(2)22-19(13)24-8-7-17-16(11-24)18(23-25-17)14-5-4-6-15(20)9-14/h4-6,9-10H,3,7-8,11H2,1-2H3
• InChIKey: NZWNLMVAGATLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• 别名: 5-(5-ethyl-2-methylpyrimidin-4-yl)-3-(3-fluorophenyl)-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): 3.756758
• LogD (pH = 7.4): 4.3717084
• Log P: 4.389905
• 摩尔折射率: 96.0637 cm^3
• 极化性: 35.940903 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.02
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3