ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 758602
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12n(cc(cn1)CN(Cc1nc(on1)CC(C)C)CC)ccn2
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C16H22N6O/c1-4-21(11-14-19-15(23-20-14)7-12(2)3)9-13-8-18-16-17-5-6-22(16)10-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3
• InChIKey: NTTHTOOHAWEZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: ethyl({imidazo[1,2-a]pyrimidin-6-ylmethyl}){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7237842
• LogD (pH = 7.4): 1.9299397
• Log P: 1.933297
• 摩尔折射率: 91.0375 cm^3
• 极化性: 33.296932 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7