[(6-ethoxyquinolin-2-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 790080
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN(Cc1n[nH]cc1)C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H20N4O/c1-3-22-16-6-7-17-13(10-16)4-5-14(19-17)11-21(2)12-15-8-9-18-20-15/h4-10H,3,11-12H2,1-2H3,(H,18,20)
• InChIKey: KVDINMOFOODLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxyquinolin-2-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [(6-ethoxyquinolin-2-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-(6-ethoxyquinolin-2-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.190949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8206202
• LogD (pH = 7.4): 2.4448671
• Log P: 2.4630349
• 摩尔折射率: 86.9894 cm^3
• 极化性: 34.77785 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.43
• LOG S: -2.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6