2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 712483
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(c2c(c(nc(c3c([nH]nc3C)C)c2)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)CC)C#N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H17N7/c1-4-25-9-12(5-13(25)7-19)14-6-16(22-18(21)15(14)8-20)17-10(2)23-24-11(17)3/h5-6,9H,4H2,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: ILNQQZNDNHXTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1275384
• LogD (pH = 7.4): 2.1290636
• Log P: 2.1290832
• Molar Refractivity: 97.9688 cm^3
• Polarizability: 37.80731 Å^3
• Polar Surface Area: 120.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -4.92
• Polar Surface Area: 120.1 Å^2
• Rotatable Bonds: 3