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

• ChemBase编号: 435088
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNc1ncccc1C#N)CC
• InChI: InChI=1S/C16H19N5/c1-3-21(4-2)16-14(8-6-10-19-16)12-20-15-13(11-17)7-5-9-18-15/h5-10H,3-4,12H2,1-2H3,(H,18,20)
• InChIKey: QCYPWOOAXRZYCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.891626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8984988
• LogD (pH = 7.4): 2.577073
• Log P: 2.6018233
• 摩尔折射率: 86.825 cm^3
• 极化性: 31.442205 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: 2.97
• LOG S: -4.05
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6