2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 424070
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(c(c(c(nc1N)c1oc(cc1)C)C)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)O)OC)C)c1ccc(o1)C
• InChI: InChI=1S/C19H17N3O3/c1-10-4-6-16(25-10)18-11(2)17(13(9-20)19(21)22-18)12-5-7-15(24-3)14(23)8-12/h4-8,23H,1-3H3,(H2,21,22)
• InChIKey: DQZURXJCTUKQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-hydroxy-4-methoxyphenyl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.317741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3693714
• LogD (pH = 7.4): 3.364313
• Log P: 3.369495
• 摩尔折射率: 95.5629 cm^3
• 极化性: 37.83657 Å^3
• 极化表面积: 105.3 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.08
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 3