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

• ChemBase编号: 650466
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(c2c(c(nc(c3cn(cc3)C)c2)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)CC)c1ccn(c1)C
• InChI: InChI=1S/C18H16N6/c1-3-24-11-13(6-14(24)8-19)15-7-17(12-4-5-23(2)10-12)22-18(21)16(15)9-20/h4-7,10-11H,3H2,1-2H3,(H2,21,22)
• InChIKey: PLPAZELUFOFRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.197414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7971444
• LogD (pH = 7.4): 2.797523
• Log P: 2.7975278
• 摩尔折射率: 94.1957 cm^3
• 极化性: 36.96416 Å^3
• 极化表面积: 96.35 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: 3.33
• LOG S: -4.62
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3