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

• ChemBase编号: 504150
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-3-6-17-16(9-13)18(24)10-14(21-17)11-23(15-4-5-15)12-19-20-7-8-22(19)2/h3,6-10,15H,4-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: KYJZMOHHHZCBOZ-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: 10.242689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1074123
• LogD (pH = 7.4): 2.709389
• Log P: 2.7320354
• 摩尔折射率: 94.0242 cm^3
• 极化性: 37.50201 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 3.0
• LOG S: -3.1
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5