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

• ChemBase编号: 610929
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCCNc2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O/c1-14-6-3-8-17-18(12-15(2)24-19(14)17)20(25)23-11-5-10-22-16-7-4-9-21-13-16/h3-4,6-9,12-13,22H,5,10-11H2,1-2H3,(H,23,25)
• InChIKey: UZAQVYWVATVFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6533194
• LogD (pH = 7.4): 1.9603517
• Log P: 1.9667947
• 摩尔折射率: 100.5784 cm^3
• 极化性: 38.689346 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.02
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6