N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 519322
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N(C2CCCCCC2)C)c2c(nc(c1)c1cncnc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C23H26N4O/c1-16-9-10-21-19(11-16)20(12-22(26-21)17-13-24-15-25-14-17)23(28)27(2)18-7-5-3-4-6-8-18/h9-15,18H,3-8H2,1-2H3
• InChIKey: VBZFEYZDFWHOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-cycloheptyl-N,6-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): 4.2956705
• LogD (pH = 7.4): 4.295718
• Log P: 4.2957187
• 摩尔折射率: 110.936 cm^3
• 极化性: 44.779957 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: 3.71
• LOG S: -5.1
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3