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

• ChemBase ID: 472795
• Molecular Formular: C19H14N6
• Molecular Mass: 326.35466
• Monoisotopic Mass: 326.12799448
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c1)c1c[nH]cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1c[nH]cc1
• InChI: InChI=1S/C19H14N6/c20-11-16-15(10-17(24-19(16)21)13-3-6-23-12-13)18-2-1-9-25(18)14-4-7-22-8-5-14/h1-10,12,23H,(H2,21,24)
• InChIKey: HVLWSDMWPNGMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.162722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8222594
• LogD (pH = 7.4): 2.146865
• Log P: 2.8012335
• Molar Refractivity: 106.7688 cm^3
• Polarizability: 39.19061 Å^3
• Polar Surface Area: 96.31 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: 2.68
• LOG S: -4.13
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 3