2-amino-5-ethyl-4-[5-(hydroxymethyl)furan-2-yl]-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 424254
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2c(c(nc(c2CC)c2ccccc2)N)C#N)oc(cc1)CO
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(o1)CO)C#N)N)c1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-2-14-17(16-9-8-13(11-23)24-16)15(10-20)19(21)22-18(14)12-6-4-3-5-7-12/h3-9,23H,2,11H2,1H3,(H2,21,22)
• InChIKey: MITBYXZXAPGDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.22823
• LogD (pH = 7.4): 3.228388
• Log P: 3.2283902
• 摩尔折射率: 93.2635 cm^3
• 极化性: 37.278366 Å^3
• 极化表面积: 96.07 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.99
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4