N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 669442
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCNC(=O)c1cccnc1)c(c(n2)C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-6-7-18-17(11-13)19(14(2)15(3)25-18)21(27)24-10-9-23-20(26)16-5-4-8-22-12-16/h4-8,11-12H,9-10H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: IBVUWTLGBNQCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2,3,6-trimethylquinolin-4-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 2,3,6-trimethyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.820832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0034528
• LogD (pH = 7.4): 2.0215604
• Log P: 2.0217946
• 摩尔折射率: 104.5355 cm^3
• 极化性: 40.281597 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5