N-ethyl-7,8-dimethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 600069
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)Cc1ccncc1
• InChI: InChI=1S/C24H23N5O/c1-4-29(14-18-7-9-25-10-8-18)24(30)21-11-22(19-12-26-15-27-13-19)28-23-17(3)16(2)5-6-20(21)23/h5-13,15H,4,14H2,1-3H3
• InChIKey: FUSKLEJFVZRRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7,8-dimethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7,8-dimethyl-N-(pyridin-4-ylmethyl)-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.31923
• LogD (pH = 7.4): 3.427289
• Log P: 3.4289095
• 摩尔折射率: 117.5663 cm^3
• 极化性: 46.750183 Å^3
• 极化表面积: 71.87 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: 2.79
• LOG S: -3.18
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5