N-benzyl-2-(2-ethylpyrimidin-5-yl)-N-methylquinoline-4-carboxamide

• ChemBase编号: 641232
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(C(=O)N(Cc2ccccc2)C)cc(nc2c1cccc2)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H22N4O/c1-3-23-25-14-18(15-26-23)22-13-20(19-11-7-8-12-21(19)27-22)24(29)28(2)16-17-9-5-4-6-10-17/h4-15H,3,16H2,1-2H3
• InChIKey: WDBMMDWIHUWNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2-ethylpyrimidin-5-yl)-N-methylquinoline-4-carboxamide
• IUPAC传统名: N-benzyl-2-(2-ethylpyrimidin-5-yl)-N-methylquinoline-4-carboxamide
• 别名: N-benzyl-2-(2-ethylpyrimidin-5-yl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.376566
• LogD (pH = 7.4): 4.3766623
• Log P: 4.376663
• 摩尔折射率: 114.1435 cm^3
• 极化性: 45.923393 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.27
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5