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

• ChemBase编号: 712438
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)C
• InChI: InChI=1S/C16H14N4O/c1-20(2)16(21)13-7-15(11-8-17-10-18-9-11)19-14-6-4-3-5-12(13)14/h3-10H,1-2H3
• InChIKey: ACWPNPCEZVIDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 80.2796 cm^3
• 极化性: 32.676983 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.538418
• LogD (pH = 7.4): 1.5384578
• Log P: 1.5384582

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.76