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

• ChemBase编号: 354284
• 分子式: C18H15N3O2S
• 平均质量: 337.3956
• 单一同位素质量: 337.08849774
• SMILES: c1(c(cc(nc1N)c1sc(cc1)C)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1ccc(s1)C
• InChI: InChI=1S/C18H15N3O2S/c1-10-3-6-17(24-10)14-8-12(13(9-19)18(20)21-14)11-4-5-15(22)16(7-11)23-2/h3-8,22H,1-2H3,(H2,20,21)
• InChIKey: ZXGKZPQMUWPQBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8095045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0189004
• LogD (pH = 7.4): 4.0027943
• Log P: 4.019274
• 摩尔折射率: 94.9273 cm^3
• 极化性: 37.858227 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.08
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3