2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase编号: 411228
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c12c(nc(nc1NC(C(=O)Nc1c(cc(cc1)C)F)C)C)oc(n2)C
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)C(Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C17H18FN5O2/c1-8-5-6-13(12(18)7-8)23-16(24)9(2)19-15-14-17(21-10(3)20-15)25-11(4)22-14/h5-7,9H,1-4H3,(H,23,24)(H,19,20,21)
• InChIKey: KQHHVGKZEOPQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC传统名: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide
• 别名: 2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-N-(2-fluoro-4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.589842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9677684
• LogD (pH = 7.4): 2.967748
• Log P: 2.967775
• 摩尔折射率: 93.0258 cm^3
• 极化性: 33.85544 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4