5-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 618721
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)NCC)c1ccc(cc1)Cl
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-2-21-19-22-9-13(10-23-19)11-25-8-7-17-16(12-25)18(24-26-17)14-3-5-15(20)6-4-14/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,21,22,23)
• InChIKey: GOVRWYIBUBMDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5128685
• LogD (pH = 7.4): 2.8296793
• Log P: 2.9568315
• 摩尔折射率: 105.0745 cm^3
• 极化性: 39.831455 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5