methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 396916
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O/c1-13-15(24-9-4-3-7-16(24)20-13)11-23(2)12-17-21-18(22-25-17)14-6-5-8-19-10-14/h3-10H,11-12H2,1-2H3
• InChIKey: ZSDPHWFKPWLWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48954013
• LogD (pH = 7.4): 1.7147721
• Log P: 1.784061
• 摩尔折射率: 106.758 cm^3
• 极化性: 36.185238 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.08
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5