N-[2-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 683246
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN(C(c1ncccc1)C)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H22N4O/c1-14(19-6-4-5-11-21-19)24(3)13-18-8-7-16-12-17(22-15(2)25)9-10-20(16)23-18/h4-12,14H,13H2,1-3H3,(H,22,25)
• InChIKey: AIFNUFUXOQNLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)quinolin-6-yl]acetamide
• 别名: N-(2-{[methyl(1-pyridin-2-ylethyl)amino]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5692544
• LogD (pH = 7.4): 2.5040405
• Log P: 2.5485163
• 摩尔折射率: 99.2902 cm^3
• 极化性: 39.446327 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5