4,6-dimethyl-N-(3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)pyrimidin-2-amine

• ChemBase编号: 775651
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nc(on1)COc1cc(Nc2nc(cc(n2)C)C)ccc1)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1cccc(c1)OCc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H17N5O2S/c1-12-9-13(2)21-19(20-12)22-14-5-3-6-15(10-14)25-11-17-23-18(24-26-17)16-7-4-8-27-16/h3-10H,11H2,1-2H3,(H,20,21,22)
• InChIKey: CHOYTGVWMQVLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-(3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-(3-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-(3-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.22171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8271208
• LogD (pH = 7.4): 3.838908
• Log P: 3.839061
• 摩尔折射率: 113.6574 cm^3
• 极化性: 38.991512 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.78
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6