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

• ChemBase编号: 640896
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-4-16-8-9-20-18(12-16)19(11-15(2)24-20)22(27)25(3)14-17-13-23-21-7-5-6-10-26(17)21/h5-13H,4,14H2,1-3H3
• InChIKey: WRESWSRZEYDSAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3053615
• LogD (pH = 7.4): 2.9233747
• Log P: 2.9490309
• 摩尔折射率: 107.4533 cm^3
• 极化性: 41.4036 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.39
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4