2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 496631
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H22N4O/c1-3-20-22-12-15(13-23-20)18-11-17(21(26)25-8-4-5-9-25)16-7-6-14(2)10-19(16)24-18/h6-7,10-13H,3-5,8-9H2,1-2H3
• InChIKey: XFDAJHOXYASHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5255475
• LogD (pH = 7.4): 3.5257008
• Log P: 3.5257027
• 摩尔折射率: 102.1131 cm^3
• 极化性: 41.004784 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.1
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3