N,N-diethyl-2-(2-ethylpyrimidin-5-yl)-5,7-dimethylquinoline-4-carboxamide

• ChemBase编号: 861673
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2C)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C22H26N4O/c1-6-20-23-12-16(13-24-20)18-11-17(22(27)26(7-2)8-3)21-15(5)9-14(4)10-19(21)25-18/h9-13H,6-8H2,1-5H3
• InChIKey: HCXVNLPBGSCXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(2-ethylpyrimidin-5-yl)-5,7-dimethylquinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(2-ethylpyrimidin-5-yl)-5,7-dimethylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-(2-ethylpyrimidin-5-yl)-5,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3496494
• LogD (pH = 7.4): 4.35
• Log P: 4.350004
• 摩尔折射率: 109.1105 cm^3
• 极化性: 43.510468 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5