2-(2-tert-butylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 325567
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)C(C)(C)C)c(c(cc2)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C(C)(C)C)C
• InChI: InChI=1S/C22H26N4O/c1-13-8-9-16-17(20(27)26(6)7)10-18(25-19(16)14(13)2)15-11-23-21(24-12-15)22(3,4)5/h8-12H,1-7H3
• InChIKey: GAEIPQDPRPCZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-tert-butylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-tert-butylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide
• 别名: 2-(2-tert-butylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7768903
• LogD (pH = 7.4): 4.7770104
• Log P: 4.777012
• 摩尔折射率: 108.6888 cm^3
• 极化性: 43.510326 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: 3.4
• LOG S: -4.74
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3