6-chloro-N-ethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 392150
• 分子式: C22H18ClN5O
• 平均质量: 403.86422
• 单一同位素质量: 403.1199879
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cncnc1)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(Cl)cc2)c1cncnc1)Cc1ccncc1
• InChI: InChI=1S/C22H18ClN5O/c1-2-28(13-15-5-7-24-8-6-15)22(29)19-10-21(16-11-25-14-26-12-16)27-20-4-3-17(23)9-18(19)20/h3-12,14H,2,13H2,1H3
• InChIKey: IUSJVQCUKFRFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-ethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-ethyl-N-(pyridin-4-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-ethyl-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): 2.8964987
• LogD (pH = 7.4): 3.0044918
• Log P: 3.0061116
• 摩尔折射率: 112.2887 cm^3
• 极化性: 45.0394 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: 2.55
• LOG S: -3.02
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5