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

• ChemBase编号: 347057
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(c2sc(cc2)C)oc1C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4OS/c1-13-8-9-18(26-13)20-22-16(15(3)25-20)11-23(4)12-17-14(2)21-19-7-5-6-10-24(17)19/h5-10H,11-12H2,1-4H3
• InChIKey: NYXPICRYMHYHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5986589
• LogD (pH = 7.4): 3.0288339
• Log P: 3.1474943
• 摩尔折射率: 115.9454 cm^3
• 极化性: 40.14345 Å^3
• 极化表面积: 46.57 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.15
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 5