N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 651025
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC1(CC1)Cn1cncc1)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-14-4-5-18-17(10-14)19(15(2)16(3)24-18)20(26)23-11-21(6-7-21)12-25-9-8-22-13-25/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,23,26)
• InChIKey: SAYIIRYQHUQDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2926483
• LogD (pH = 7.4): 2.7700052
• Log P: 2.8382657
• 摩尔折射率: 102.3913 cm^3
• 极化性: 39.96869 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