N,2,6-trimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide

• ChemBase编号: 839504
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-14-8-9-19-17(11-14)18(12-15(2)23-19)22(27)25(4)13-20-16(3)24-21-7-5-6-10-26(20)21/h5-12H,13H2,1-4H3
• InChIKey: XWDIDCXYWADWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9606227
• LogD (pH = 7.4): 2.613789
• Log P: 2.6358325
• 摩尔折射率: 107.4438 cm^3
• 极化性: 41.326527 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.33
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3