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

• ChemBase编号: 817913
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(CNc2nc(C#N)ccc2)cccn1)N(CC)CC
• Canonical SMILES: N#Cc1cccc(n1)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C16H19N5/c1-3-21(4-2)16-13(7-6-10-18-16)12-19-15-9-5-8-14(11-17)20-15/h5-10H,3-4,12H2,1-2H3,(H,19,20)
• InChIKey: KBCGVWKKQXRYHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.376617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2851956
• LogD (pH = 7.4): 2.962934
• Log P: 2.9876735
• 摩尔折射率: 86.453 cm^3
• 极化性: 31.44634 Å^3
• 极化表面积: 64.84 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.34
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6