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

• ChemBase编号: 546986
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c2c(c(nc(c2)c2ncc(cc2)C)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)CC)c1ccc(cn1)C
• InChI: InChI=1S/C19H16N6/c1-3-25-11-13(6-14(25)8-20)15-7-18(24-19(22)16(15)9-21)17-5-4-12(2)10-23-17/h4-7,10-11H,3H2,1-2H3,(H2,22,24)
• InChIKey: NKHLTVIBTDEJOC-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-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.99774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1726348
• LogD (pH = 7.4): 3.17553
• Log P: 3.175567
• 摩尔折射率: 97.0525 cm^3
• 极化性: 38.3719 Å^3
• 极化表面积: 104.31 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.81
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3