2-amino-6-(2,5-dimethylfuran-3-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 579380
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c2nc(c(c(c2)c2ccc(cc2)O)C#N)N)c(oc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1cc(oc1C)C
• InChI: InChI=1S/C18H15N3O2/c1-10-7-14(11(2)23-10)17-8-15(16(9-19)18(20)21-17)12-3-5-13(22)6-4-12/h3-8,22H,1-2H3,(H2,20,21)
• InChIKey: MSPGUKDFCZIFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylfuran-3-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylfuran-3-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethyl-3-furyl)-4-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.813722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.292789
• LogD (pH = 7.4): 3.2769666
• Log P: 3.2933052
• 摩尔折射率: 89.3307 cm^3
• 极化性: 35.336807 Å^3
• 极化表面积: 96.07 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: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.47
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2