2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 589370
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)CCOC)c(c(cc2)C)C
• Canonical SMILES: COCCc1ncc(cn1)c1cc(C(=O)N2CCCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C24H28N4O2/c1-16-7-8-19-20(24(29)28-10-5-4-6-11-28)13-21(27-23(19)17(16)2)18-14-25-22(26-15-18)9-12-30-3/h7-8,13-15H,4-6,9-12H2,1-3H3
• InChIKey: DBPZAIKSYFHVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(piperidine-1-carbonyl)quinoline
• 别名: 2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7578738
• LogD (pH = 7.4): 3.757988
• Log P: 3.7579894
• 摩尔折射率: 118.2812 cm^3
• 极化性: 47.12126 Å^3
• 极化表面积: 68.21 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: 2.53
• LOG S: -4.31
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5