2,3,6-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase编号: 465139
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCNc1cccnc1)c(c(n2)C)C
• InChI: InChI=1S/C20H22N4O/c1-13-6-7-18-17(11-13)19(14(2)15(3)24-18)20(25)23-10-9-22-16-5-4-8-21-12-16/h4-8,11-12,22H,9-10H2,1-3H3,(H,23,25)
• InChIKey: XYXMPWCZWHGEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[2-(pyridin-3-ylamino)ethyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[2-(3-pyridinylamino)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.50819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1305547
• LogD (pH = 7.4): 2.4147055
• Log P: 2.4202564
• 摩尔折射率: 100.7542 cm^3
• 极化性: 38.60794 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: 1.75
• LOG S: -3.13
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5