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

• ChemBase编号: 819260
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)oc(c(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H17N3O3/c1-10-6-17(25-11(10)2)13-8-15(22-19(21)14(13)9-20)12-4-5-16(23)18(7-12)24-3/h4-8,23H,1-3H3,(H2,21,22)
• InChIKey: AHTCMKTZRCQSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3692505
• LogD (pH = 7.4): 3.358656
• Log P: 3.369495
• 摩尔折射率: 95.5629 cm^3
• 极化性: 37.83438 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: 3.63
• LOG S: -5.01
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 3