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

• ChemBase ID: 627325
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c2cn(cc2)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1ccn(c1)C
• InChI: InChI=1S/C20H16N6/c1-25-10-6-14(13-25)18-11-16(17(12-21)20(22)24-18)19-3-2-9-26(19)15-4-7-23-8-5-15/h2-11,13H,1H3,(H2,22,24)
• InChIKey: DKNLNCGPUAIHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.124575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.045953
• LogD (pH = 7.4): 2.3705413
• Log P: 3.0249097
• Molar Refractivity: 111.6655 cm^3
• Polarizability: 40.951984 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.63
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3