6-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 552715
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(noc2CCN(c2cc(ncn2)N(CC)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(c1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H20ClN5O/c1-3-24(2)17-10-18(22-12-21-17)25-9-8-16-15(11-25)19(23-26-16)13-4-6-14(20)7-5-13/h4-7,10,12H,3,8-9,11H2,1-2H3
• InChIKey: BJCXDSKNSVBYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9558513
• LogD (pH = 7.4): 4.1519513
• Log P: 4.268873
• 摩尔折射率: 105.8762 cm^3
• 极化性: 39.4406 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.94
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4