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

• ChemBase编号: 783366
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N4O/c1-6-7-18(20-22-10-11-25(20)5)24-21(26)19-14(3)15(4)23-17-9-8-13(2)12-16(17)19/h8-12,18H,6-7H2,1-5H3,(H,24,26)
• InChIKey: IVCAYYCPNZZNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[1-(1-methylimidazol-2-yl)butyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.521879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2795534
• LogD (pH = 7.4): 3.7868974
• Log P: 3.8021307
• 摩尔折射率: 104.0383 cm^3
• 极化性: 40.619415 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5