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

• ChemBase编号: 566339
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(c(ncc1C)C)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cnc(c(n1)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C14H17N5O/c1-10-8-18-11(2)13(19-10)16-6-7-17-14(20)12-4-3-5-15-9-12/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: COKOFIXXONCNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl}pyridine-3-carboxamide
• 别名: N-{2-[(3,6-dimethyl-2-pyrazinyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4796503
• LogD (pH = 7.4): -0.47383302
• Log P: -0.47375825
• 摩尔折射率: 77.3417 cm^3
• 极化性: 28.431957 Å^3
• 极化表面积: 79.8 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: 1.65
• LOG S: -2.59
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5