N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 533404
• 分子式: C15H14ClFN4O
• 平均质量: 320.7492632
• 单一同位素质量: 320.08401699
• SMILES: c12nc(oc1ncnc2N(Cc1c(F)cccc1Cl)CC)C
• Canonical SMILES: CCN(c1ncnc2c1nc(o2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H14ClFN4O/c1-3-21(7-10-11(16)5-4-6-12(10)17)14-13-15(19-8-18-14)22-9(2)20-13/h4-6,8H,3,7H2,1-2H3
• InChIKey: MXIXEYOLLAHPAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.75
• 极化表面积: 55.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4172163
• LogD (pH = 7.4): 3.4174085
• Log P: 3.4174109
• 摩尔折射率: 82.9052 cm^3
• 极化性: 31.00285 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4