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

• ChemBase编号: 547208
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)CC)C#N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H17N5O2/c1-3-25-11-13(6-14(25)9-21)15-8-17(24-20(23)16(15)10-22)12-4-5-18(26)19(7-12)27-2/h4-8,11,26H,3H2,1-2H3,(H2,23,24)
• InChIKey: NJJGDGGFIPILNB-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-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.749995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0317369
• LogD (pH = 7.4): 3.0138774
• Log P: 3.032731
• 摩尔折射率: 102.9843 cm^3
• 极化性: 40.58466 Å^3
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.75
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 4