2-amino-6-(4-hydroxyphenyl)-4-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 437825
• 分子式: C21H15N5O
• 平均质量: 353.3767
• 单一同位素质量: 353.12766013
• SMILES: c1(c2n(ccc2)c2cnccc2)c(c(nc(c1)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1cccnc1)c1ccc(cc1)O
• InChI: InChI=1S/C21H15N5O/c22-12-18-17(20-4-2-10-26(20)15-3-1-9-24-13-15)11-19(25-21(18)23)14-5-7-16(27)8-6-14/h1-11,13,27H,(H2,23,25)
• InChIKey: LNOVFNAXIKBZLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.996296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.225403
• LogD (pH = 7.4): 3.4037628
• Log P: 3.4177842
• 摩尔折射率: 113.9909 cm^3
• 极化性: 42.079792 Å^3
• 极化表面积: 100.75 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: 2
• Log P: 3.37
• LOG S: -4.34
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3