N-butyl-7,8-dimethyl-N-(propan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 835108
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(C(C)C)CCCC)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CCCCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-6-7-10-27(15(2)3)23(28)20-11-21(18-12-24-14-25-13-18)26-22-17(5)16(4)8-9-19(20)22/h8-9,11-15H,6-7,10H2,1-5H3
• InChIKey: QEFRSWFVTOJHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7,8-dimethyl-N-(propan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-butyl-N-isopropyl-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-butyl-N-isopropyl-7,8-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6625037
• LogD (pH = 7.4): 4.662582
• Log P: 4.662583
• 摩尔折射率: 113.403 cm^3
• 极化性: 45.440094 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.36
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6