2-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxamide

• ChemBase编号: 545289
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(NCc2c(nccc2)N(CC)CC)nccc1)C(=O)N
• Canonical SMILES: CCN(c1ncccc1CNc1ncccc1C(=O)N)CC
• InChI: InChI=1S/C16H21N5O/c1-3-21(4-2)16-12(7-5-10-19-16)11-20-15-13(14(17)22)8-6-9-18-15/h5-10H,3-4,11H2,1-2H3,(H2,17,22)(H,18,20)
• InChIKey: PSQONHXGOQFSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxamide
• IUPAC传统名: 2-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxamide
• 别名: 2-({[2-(diethylamino)-3-pyridinyl]methyl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.78094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3490068
• LogD (pH = 7.4): 2.2184753
• Log P: 2.2463672
• 摩尔折射率: 90.1818 cm^3
• 极化性: 32.4447 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.12
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4