2-{[methyl(quinolin-5-ylmethyl)amino]methyl}benzonitrile

• ChemBase编号: 621557
• 分子式: C19H17N3
• 平均质量: 287.35838
• 单一同位素质量: 287.14224756
• SMILES: N#Cc1c(CN(Cc2c3c(nccc3)ccc2)C)cccc1
• Canonical SMILES: N#Cc1ccccc1CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H17N3/c1-22(13-16-7-3-2-6-15(16)12-20)14-17-8-4-10-19-18(17)9-5-11-21-19/h2-11H,13-14H2,1H3
• InChIKey: YQDNUQFMNMBQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(quinolin-5-ylmethyl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[methyl(quinolin-5-ylmethyl)amino]methyl}benzonitrile
• 别名: 2-{[methyl(quinolin-5-ylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5012523
• LogD (pH = 7.4): 3.1984103
• Log P: 3.6528666
• 摩尔折射率: 88.8562 cm^3
• 极化性: 35.53455 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.29
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 4