2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 610219
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ccn1)C)C(C1CC1)NCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H22N4O/c1-12-3-6-16-15(9-12)17(24)10-14(22-16)11-21-18(13-4-5-13)19-20-7-8-23(19)2/h3,6-10,13,18,21H,4-5,11H2,1-2H3,(H,22,24)
• InChIKey: RINXHTMOFHASRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[cyclopropyl(1-methylimidazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.244565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9294161
• LogD (pH = 7.4): 2.8241403
• Log P: 2.8759565
• 摩尔折射率: 93.2056 cm^3
• 极化性: 37.50176 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.01
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5