2-(2-butylpyrimidin-5-yl)-6-chloro-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 415060
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)CCCC)ccc(c2)Cl
• Canonical SMILES: CCCCc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-4-5-6-19-22-11-13(12-23-19)18-10-16(20(26)25(2)3)15-9-14(21)7-8-17(15)24-18/h7-12H,4-6H2,1-3H3
• InChIKey: WWJIQTTYLUVBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butylpyrimidin-5-yl)-6-chloro-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-butylpyrimidin-5-yl)-6-chloro-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-(2-butylpyrimidin-5-yl)-6-chloro-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.055432
• LogD (pH = 7.4): 4.055488
• Log P: 4.055489
• 摩尔折射率: 103.5377 cm^3
• 极化性: 41.794987 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: 3.42
• LOG S: -4.81
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5