N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 498152
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1cnc3n1cccc3)C)c(c(n2)C)C
• InChI: InChI=1S/C22H22N4O/c1-14-8-9-19-18(11-14)21(15(2)16(3)24-19)22(27)25(4)13-17-12-23-20-7-5-6-10-26(17)20/h5-12H,13H2,1-4H3
• InChIKey: TXLVQFXLPUNHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,3,6-tetramethylquinoline-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,2,3,6-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3672109
• LogD (pH = 7.4): 2.9921374
• Log P: 3.0178838
• 摩尔折射率: 107.8935 cm^3
• 极化性: 41.324368 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