6,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 442734
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cncnc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cncnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H22N4O/c1-14-8-15(2)20-17(9-14)18(21(26)25-6-4-3-5-7-25)10-19(24-20)16-11-22-13-23-12-16/h8-13H,3-7H2,1-2H3
• InChIKey: CIJYNUKPLZJEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 6,8-dimethyl-4-(piperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 6,8-dimethyl-4-(piperidin-1-ylcarbonyl)-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4156187
• LogD (pH = 7.4): 3.4156666
• Log P: 3.415667
• 摩尔折射率: 102.504 cm^3
• 极化性: 41.00582 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.13
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2