N,2,5,7-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 443434
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cc(C)nc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C19H22N4O/c1-11-6-12(2)18-15(8-13(3)21-16(18)7-11)19(24)23(5)10-17-20-9-14(4)22-17/h6-9H,10H2,1-5H3,(H,20,22)
• InChIKey: CPHLPFCSLURANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5,7-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,5,7-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,5,7-tetramethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7425072
• LogD (pH = 7.4): 2.3780923
• Log P: 2.3976455
• 摩尔折射率: 95.0109 cm^3
• 极化性: 36.934265 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3