2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 414251
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)OC)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H17N3O3/c1-11-17(16-8-7-14(10-23)25-16)15(9-20)19(21)22-18(11)12-3-5-13(24-2)6-4-12/h3-8,23H,10H2,1-2H3,(H2,21,22)
• InChIKey: VSTMUFXGBMZBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(4-methoxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.746329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.625934
• LogD (pH = 7.4): 2.6261475
• Log P: 2.6261504
• 摩尔折射率: 95.1257 cm^3
• 极化性: 37.923306 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4