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

• ChemBase编号: 573171
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)NC)C1)c1ccc(cc1)Cl
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O/c1-11-9-16(22-18(20-2)21-11)24-8-7-15-14(10-24)17(23-25-15)12-3-5-13(19)6-4-12/h3-6,9H,7-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: LIKXZLUXNZNUTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.99014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6981804
• LogD (pH = 7.4): 2.9340842
• Log P: 3.4924982
• 摩尔折射率: 101.1168 cm^3
• 极化性: 37.528362 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3