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

• ChemBase编号: 416837
• 分子式: C17H13ClN4O2
• 平均质量: 340.76372
• 单一同位素质量: 340.07270336
• SMILES: c1(c(c2cc(c(c(c2)OC)O)Cl)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(Cl)c(c(c1)OC)O)c1cc[nH]c1
• InChI: InChI=1S/C17H13ClN4O2/c1-24-15-5-10(4-13(18)16(15)23)11-6-14(9-2-3-21-8-9)22-17(20)12(11)7-19/h2-6,8,21,23H,1H3,(H2,20,22)
• InChIKey: OUIQUGHVQOYQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.394236
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.273985
• LogD (pH = 7.4): 2.9797416
• Log P: 3.2801945
• 摩尔折射率: 92.5447 cm^3
• 极化性: 37.019 Å^3
• 极化表面积: 107.95 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: 3
• Log P: 2.69
• LOG S: -4.25
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 3