4-(azepane-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline

• ChemBase编号: 788694
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCCCC2)c2c(nc(c1)c1cnc(nc1)CC)ccc(c2)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H26N4O/c1-3-22-24-14-17(15-25-22)21-13-19(18-12-16(2)8-9-20(18)26-21)23(28)27-10-6-4-5-7-11-27/h8-9,12-15H,3-7,10-11H2,1-2H3
• InChIKey: ZJLVHACXQOZXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepane-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline
• IUPAC传统名: 4-(azepane-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline
• 别名: 4-(azepan-1-ylcarbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.366071
• LogD (pH = 7.4): 4.36618
• Log P: 4.3661814
• 摩尔折射率: 111.3151 cm^3
• 极化性: 44.697647 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: 3.9
• LOG S: -5.26
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3