2-amino-4-cyclopropyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 671485
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(c(cc(nc1N)c1oc(cc1)C)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1ccc(o1)C
• InChI: InChI=1S/C14H13N3O/c1-8-2-5-13(18-8)12-6-10(9-3-4-9)11(7-15)14(16)17-12/h2,5-6,9H,3-4H2,1H3,(H2,16,17)
• InChIKey: RMIDYGPUVHRELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-cyclopropyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-cyclopropyl-6-(5-methylfuran-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-cyclopropyl-6-(5-methyl-2-furyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.27317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4513195
• LogD (pH = 7.4): 2.4513674
• Log P: 2.451368
• Molar Refractivity: 69.33 cm^3
• Polarizability: 26.70951 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.42
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 2