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

• ChemBase编号: 453958
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCNC(=O)c1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-12-13(2)24-17-10-14(5-6-16(17)23-12)18(25)21-8-9-22-19(26)15-4-3-7-20-11-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: CFEZQMVCMHJTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,3-dimethylquinoxalin-6-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2,3-dimethylquinoxalin-6-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 2,3-dimethyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.785307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28932145
• LogD (pH = 7.4): 0.29443407
• Log P: 0.29449987
• 摩尔折射率: 96.5157 cm^3
• 极化性: 37.626953 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.6
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5