2-amino-6-(4-hydroxyphenyl)-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 343791
• 分子式: C19H13N3O2S
• 平均质量: 347.39042
• 单一同位素质量: 347.07284767
• SMILES: c1(c(c2sc(C#CCO)cc2)cc(nc1N)c1ccc(cc1)O)C#N
• Canonical SMILES: OCC#Cc1ccc(s1)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C19H13N3O2S/c20-11-16-15(18-8-7-14(25-18)2-1-9-23)10-17(22-19(16)21)12-3-5-13(24)6-4-12/h3-8,10,23-24H,9H2,(H2,21,22)
• InChIKey: HMIVEWVXCWBWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-4-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.9964485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3695526
• LogD (pH = 7.4): 3.359221
• Log P: 3.3700185
• 摩尔折射率: 95.6397 cm^3
• 极化性: 38.61679 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: 3.78
• LOG S: -4.65
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 4