2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 647349
• 分子式: C18H14ClN3O2
• 平均质量: 339.77566
• 单一同位素质量: 339.07745438
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(c(cc1)Cl)C)C#N
• Canonical SMILES: OCc1ccc(o1)c1cc(nc(c1C#N)N)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H14ClN3O2/c1-10-6-11(2-4-15(10)19)16-7-13(14(8-20)18(21)22-16)17-5-3-12(9-23)24-17/h2-7,23H,9H2,1H3,(H2,21,22)
• InChIKey: XABZQSLPPSMNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-chloro-3-methylphenyl)-4-[5-(hydroxymethyl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.387793
• LogD (pH = 7.4): 3.387865
• Log P: 3.3878663
• 摩尔折射率: 93.4673 cm^3
• 极化性: 37.260933 Å^3
• 极化表面积: 96.07 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: 3.78
• LOG S: -5.17
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3