2-amino-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 705971
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: c1(c(c2n[nH]c(c2)CC(C)C)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c(c1)CC(C)C)c1[nH]ccc1
• InChI: InChI=1S/C17H18N6/c1-10(2)6-11-7-15(23-22-11)12-8-16(14-4-3-5-20-14)21-17(19)13(12)9-18/h3-5,7-8,10,20H,6H2,1-2H3,(H2,19,21)(H,22,23)
• InChIKey: NMOOAEWOJFFSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-isobutyl-1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2008736
• LogD (pH = 7.4): 3.2010903
• Log P: 3.2010932
• Molar Refractivity: 91.312 cm^3
• Polarizability: 36.153473 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.42
• LOG S: -4.62
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 4