2-amino-6-(4-hydroxyphenyl)-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 828852
• 分子式: C19H13N3O2S
• 平均质量: 347.39042
• 单一同位素质量: 347.07284767
• SMILES: c1(c(c2scc(c2)C#CCO)cc(nc1N)c1ccc(cc1)O)C#N
• Canonical SMILES: OCC#Cc1csc(c1)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C19H13N3O2S/c20-10-16-15(18-8-12(11-25-18)2-1-7-23)9-17(22-19(16)21)13-3-5-14(24)6-4-13/h3-6,8-9,11,23-24H,7H2,(H2,21,22)
• InChIKey: KZKWIJBBELUEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.996378
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.237177
• LogD (pH = 7.4): 3.2267807
• Log P: 3.237579
• 摩尔折射率: 95.8556 cm^3
• 极化性: 38.607693 Å^3
• 极化表面积: 103.16 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: 3
• Log P: 3.58
• LOG S: -4.48
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 4