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

• ChemBase编号: 751943
• 分子式: C21H15N5O
• 平均质量: 353.3767
• 单一同位素质量: 353.12766013
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c1)c1cc(O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1cccc(c1)O
• InChI: InChI=1S/C21H15N5O/c22-13-18-17(20-5-2-10-26(20)15-6-8-24-9-7-15)12-19(25-21(18)23)14-3-1-4-16(27)11-14/h1-12,27H,(H2,23,25)
• InChIKey: DOJJAVJENRYDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4383686
• LogD (pH = 7.4): 2.7584655
• Log P: 3.1962028
• 摩尔折射率: 113.9909 cm^3
• 极化性: 42.076645 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: 3.4
• LOG S: -4.36
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3