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

• ChemBase ID: 746043
• Molecular Formular: C21H14N6
• Molecular Mass: 350.37606
• Monoisotopic Mass: 350.12799448
• SMILES: c1(c2n(c3ccc(C#N)cc3)ccc2)c(c(nc(c1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccc(cc1)C#N)c1ccc[nH]1
• InChI: InChI=1S/C21H14N6/c22-12-14-5-7-15(8-6-14)27-10-2-4-20(27)16-11-19(18-3-1-9-25-18)26-21(24)17(16)13-23/h1-11,25H,(H2,24,26)
• InChIKey: VFKKLLLRZFFYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7941916
• LogD (pH = 7.4): 3.7949932
• Log P: 3.7950034
• Molar Refractivity: 114.5248 cm^3
• Polarizability: 41.920086 Å^3
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -5.22
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 3