2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 425766
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c1(c(nc(c2c[nH]cc2)cc1c1ccc(C#CCCO)cc1)N)C#N
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1c[nH]cc1
• InChI: InChI=1S/C20H16N4O/c21-12-18-17(11-19(24-20(18)22)16-8-9-23-13-16)15-6-4-14(5-7-15)3-1-2-10-25/h4-9,11,13,23,25H,2,10H2,(H2,22,24)
• InChIKey: ARTQWUIGJNZKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.493596
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1316323
• LogD (pH = 7.4): 3.1325302
• Log P: 3.1325417
• 摩尔折射率: 96.4986 cm^3
• 极化性: 38.96121 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.43
• LOG S: -4.79
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5