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

• ChemBase编号: 344905
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)C)N)C#N)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1c(C)c(nc(c1C#N)N)c1ccc(cc1)C
• InChI: InChI=1S/C19H17N3O2/c1-11-3-5-13(6-4-11)18-12(2)17(15(9-20)19(21)22-18)16-8-7-14(10-23)24-16/h3-8,23H,10H2,1-2H3,(H2,21,22)
• InChIKey: MERYYKNHRWSRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2970448
• LogD (pH = 7.4): 3.2972403
• Log P: 3.2972429
• 摩尔折射率: 93.7037 cm^3
• 极化性: 37.1974 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: 3.67
• LOG S: -4.93
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3