N-ethyl-8-methyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 849823
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cncnc1)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cncnc1)Cc1ccncc1
• InChI: InChI=1S/C23H21N5O/c1-3-28(14-17-7-9-24-10-8-17)23(29)20-11-21(18-12-25-15-26-13-18)27-22-16(2)5-4-6-19(20)22/h4-13,15H,3,14H2,1-2H3
• InChIKey: SDWGPDXYJHVYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-8-methyl-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): 2.8058496
• LogD (pH = 7.4): 2.9138682
• Log P: 2.9154882
• 摩尔折射率: 112.5251 cm^3
• 极化性: 44.985764 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: 2.34
• LOG S: -2.69
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5