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

• ChemBase编号: 748236
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O/c1-14-3-4-18-16(9-14)17(10-15(2)23-18)19(25)22-11-20(5-6-20)12-24-8-7-21-13-24/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,25)
• InChIKey: MWPFGJNGIRJBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.216207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7868433
• LogD (pH = 7.4): 2.256682
• Log P: 2.3248444
• 摩尔折射率: 97.3501 cm^3
• 极化性: 38.2034 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: 2.12
• LOG S: -3.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5