2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 544813
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c12c(nc(nc1NC(c1ccc(n3ncnc3)cc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC(c2ccc(cc2)n2cncn2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-17(22-11(2)21-16)25-12(3)23-15/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: ZMTIXKAXMXMGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.9883375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1568136
• LogD (pH = 7.4): 2.1569185
• Log P: 2.15692
• 摩尔折射率: 95.4796 cm^3
• 极化性: 35.51774 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.55
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4