N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 623409
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(CNC(=O)c2nccnc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1nccnc1)CC
• InChI: InChI=1S/C15H19N5O/c1-3-20(4-2)14-12(6-5-7-18-14)10-19-15(21)13-11-16-8-9-17-13/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
• InChIKey: TWYPHCNBHQFZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.448383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21918142
• LogD (pH = 7.4): 0.8962706
• Log P: 0.92098564
• 摩尔折射率: 82.0423 cm^3
• 极化性: 30.421661 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.01
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3