2-amino-4-(4-hydroxynaphthalen-1-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 679284
• 分子式: C20H14N4O
• 平均质量: 326.35136
• 单一同位素质量: 326.11676109
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c2c(c(cc1)O)cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c2c1cccc2)O)c1c[nH]cc1
• InChI: InChI=1S/C20H14N4O/c21-10-17-16(9-18(24-20(17)22)12-7-8-23-11-12)14-5-6-19(25)15-4-2-1-3-13(14)15/h1-9,11,23,25H,(H2,22,24)
• InChIKey: CVOOGYQQSCIYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxynaphthalen-1-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxynaphthalen-1-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-1-naphthyl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.462227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8220959
• LogD (pH = 7.4): 3.7874413
• Log P: 3.8232977
• 摩尔折射率: 97.7269 cm^3
• 极化性: 40.290173 Å^3
• 极化表面积: 98.72 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: 3
• Log P: 3.61
• LOG S: -4.35
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2