2-amino-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 775804
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: c1(c2c(c(nc(c2)c2c[nH]cc2)N)C#N)c(n(c(c1)C#N)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1C)C)C#N)c1c[nH]cc1
• InChI: InChI=1S/C17H14N6/c1-10-13(5-12(7-18)23(10)2)14-6-16(11-3-4-21-9-11)22-17(20)15(14)8-19/h3-6,9,21H,1-2H3,(H2,20,22)
• InChIKey: MEFWTFAUAPRXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1,2-dimethylpyrrol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.1683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4161708
• LogD (pH = 7.4): 2.4165998
• Log P: 2.4166052
• 摩尔折射率: 89.7001 cm^3
• 极化性: 35.120617 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 2