[2-(1H-imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 488791
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(CCn1cncc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1N1CCOCC1)C)CCn1cncc1
• InChI: InChI=1S/C21H27N5O/c1-17-3-4-18-14-19(15-24(2)7-8-25-6-5-22-16-25)21(23-20(18)13-17)26-9-11-27-12-10-26/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: VQGNJAWULZTFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3200406
• LogD (pH = 7.4): 2.2408907
• Log P: 2.9766464
• 摩尔折射率: 109.3203 cm^3
• 极化性: 42.404312 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 0.85
• LOG S: -1.58
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6