N,2,6-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 818246
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cc2cc(C)ccc2nc1C)C
• InChI: InChI=1S/C18H20N4O/c1-11-5-6-16-14(7-11)8-15(13(3)21-16)18(23)22(4)10-17-19-9-12(2)20-17/h5-9H,10H2,1-4H3,(H,19,20)
• InChIKey: NXQDNZKLXIKCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-3-carboxamide
• 别名: N,2,6-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinoline-3-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): 1.2405757
• LogD (pH = 7.4): 1.8648229
• Log P: 1.8842242
• 摩尔折射率: 89.9697 cm^3
• 极化性: 35.16784 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: 2.17
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3