2-amino-4-(2-chloro-4-hydroxyphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 856088
• 分子式: C17H13ClN4O
• 平均质量: 324.76432
• 单一同位素质量: 324.07778874
• SMILES: c1(c(c2c(cc(cc2)O)Cl)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1Cl)O)c1ccn(c1)C
• InChI: InChI=1S/C17H13ClN4O/c1-22-5-4-10(9-22)16-7-13(14(8-19)17(20)21-16)12-3-2-11(23)6-15(12)18/h2-7,9,23H,1H3,(H2,20,21)
• InChIKey: FXPVDDCGIBNYMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.735607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6585917
• LogD (pH = 7.4): 3.4979484
• Log P: 3.6615417
• 摩尔折射率: 90.9782 cm^3
• 极化性: 36.262577 Å^3
• 极化表面积: 87.86 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: 2
• Log P: 3.64
• LOG S: -4.36
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 2