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

• ChemBase编号: 746232
• 分子式: C17H12N4OS
• 平均质量: 320.36838
• 单一同位素质量: 320.07318202
• SMILES: c1(c(c2sc(C#CCO)cc2)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: OCC#Cc1ccc(s1)c1cc(nc(c1C#N)N)c1c[nH]cc1
• InChI: InChI=1S/C17H12N4OS/c18-9-14-13(16-4-3-12(23-16)2-1-7-22)8-15(21-17(14)19)11-5-6-20-10-11/h3-6,8,10,20,22H,7H2,(H2,19,21)
• InChIKey: NLQPJLONJZEFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7533271
• LogD (pH = 7.4): 2.7534661
• Log P: 2.753468
• 摩尔折射率: 88.4176 cm^3
• 极化性: 35.726597 Å^3
• 极化表面积: 98.72 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: 3
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4