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

• ChemBase ID: 849571
• Molecular Formular: C18H12N6S
• Molecular Mass: 344.39308
• Monoisotopic Mass: 344.08441541
• SMILES: c1(c2n(c3ncccn3)ccc2)c(c(nc(c1)c1sccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ncccn1)c1cccs1
• InChI: InChI=1S/C18H12N6S/c19-11-13-12(10-14(23-17(13)20)16-5-2-9-25-16)15-4-1-8-24(15)18-21-6-3-7-22-18/h1-10H,(H2,20,23)
• InChIKey: JTGLPACHDVLWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(pyrimidin-2-yl)pyrrol-2-yl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)-6-(2-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.993128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4712992
• LogD (pH = 7.4): 3.471444
• Log P: 3.4714456
• Molar Refractivity: 107.6671 cm^3
• Polarizability: 38.506073 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.1
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 3