2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 778132
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(c2c(c(nc(c2C)c2oc(cc2)C)N)C#N)cn(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)CC)C)c1ccc(o1)C
• InChI: InChI=1S/C17H17N5O/c1-4-22-9-12(8-20-22)15-11(3)16(14-6-5-10(2)23-14)21-17(19)13(15)7-18/h5-6,8-9H,4H2,1-3H3,(H2,19,21)
• InChIKey: XIXWTPCUCFGIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-ethylpyrazol-4-yl)-5-methyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-(5-methyl-2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.822107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6153362
• LogD (pH = 7.4): 2.615399
• Log P: 2.6153996
• Molar Refractivity: 100.7708 cm^3
• Polarizability: 35.138077 Å^3
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.73
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 3