methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate

• ChemBase编号: 622587
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(CNc2ncc(C(=O)OC)cc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNc1ccc(cn1)C(=O)OC)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21(5-2)16-13(7-6-10-18-16)11-19-15-9-8-14(12-20-15)17(22)23-3/h6-10,12H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: COSIQQIYTNKQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({[2-(diethylamino)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• 别名: methyl 6-({[2-(diethylamino)-3-pyridinyl]methyl}amino)nicotinate

理论计算性质

Provided by Chembridge

• LOG S: -4.47
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.05

JChem

• 摩尔折射率: 93.1287 cm^3
• 极化性: 34.031624 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.270105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9898709
• LogD (pH = 7.4): 2.7236946
• Log P: 2.749204