8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 432530
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: n1(c(ncc1)C)CC1(CC1)CNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CNCC1(CC1)Cn1ccnc1C)cc2O
• InChI: InChI=1S/C19H21ClN4O/c1-13-22-7-8-24(13)12-19(5-6-19)11-21-10-14-9-17(25)15-3-2-4-16(20)18(15)23-14/h2-4,7-9,21H,5-6,10-12H2,1H3,(H,23,25)
• InChIKey: PYHDTRXXPFGDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.945011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95556784
• LogD (pH = 7.4): 1.4690676
• Log P: 2.5057867
• 摩尔折射率: 97.6945 cm^3
• 极化性: 39.369343 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.85
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6