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

• ChemBase编号: 706306
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(cc2c(n1)cccc2)CN(CCn1nccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccccc2nc1N1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-23(9-10-25-8-4-7-21-25)16-18-15-17-5-2-3-6-19(17)22-20(18)24-11-13-26-14-12-24/h2-8,15H,9-14,16H2,1H3
• InChIKey: KFCGTEGVVPFPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5032596
• LogD (pH = 7.4): 2.2396252
• Log P: 2.7858791
• 摩尔折射率: 115.331 cm^3
• 极化性: 40.6339 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: 0.77
• LOG S: -1.41
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6