2,8-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase编号: 421896
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCNc2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4O/c1-13-5-3-7-16-17(11-14(2)23-18(13)16)19(24)22-10-9-21-15-6-4-8-20-12-15/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,24)
• InChIKey: UIYKYYVPQUTNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(3-pyridinylamino)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6261187
• LogD (pH = 7.4): 1.9013995
• Log P: 1.906835
• 摩尔折射率: 95.713 cm^3
• 极化性: 36.84396 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5