N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 543716
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c(nc(cc1C(=O)NCC1(CC1)Cn1cncc1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCC1(CC1)Cn1ccnc1
• InChI: InChI=1S/C21H24N4O/c1-14-8-15(2)19-17(9-14)18(10-16(3)24-19)20(26)23-11-21(4-5-21)12-25-7-6-22-13-25/h6-10,13H,4-5,11-12H2,1-3H3,(H,23,26)
• InChIKey: QDXDXNIEUJTRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.389664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3003185
• LogD (pH = 7.4): 2.770104
• Log P: 2.8382657
• 摩尔折射率: 102.3913 cm^3
• 极化性: 39.969444 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: 2.58
• LOG S: -3.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5