6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 786330
• 分子式: C14H11N5
• 平均质量: 249.27064
• 单一同位素质量: 249.10144538
• SMILES: n12c(c(cn1)CNc1ncc(C#N)cc1)cccc2
• Canonical SMILES: N#Cc1ccc(nc1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H11N5/c15-7-11-4-5-14(16-8-11)17-9-12-10-18-19-6-2-1-3-13(12)19/h1-6,8,10H,9H2,(H,16,17)
• InChIKey: HEGXAQUCPGRBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)pyridine-3-carbonitrile
• 别名: 6-[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.262857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9326117
• LogD (pH = 7.4): 1.9333067
• Log P: 1.9333155
• 摩尔折射率: 84.6625 cm^3
• 极化性: 27.455044 Å^3
• 极化表面积: 66.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.27
• 极化表面积: 66.01 Å^2
• 可自由旋转的化学键: 3