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

• ChemBase ID: 841708
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(c(c2oc(cc2)C2OCCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C1CCCCO1)c1ccc[nH]1
• InChI: InChI=1S/C19H18N4O2/c20-11-13-12(10-15(23-19(13)21)14-4-3-8-22-14)16-6-7-18(25-16)17-5-1-2-9-24-17/h3-4,6-8,10,17,22H,1-2,5,9H2,(H2,21,23)
• InChIKey: RREUXCZAOHBSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(oxan-2-yl)furan-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(oxan-2-yl)furan-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1H-pyrrol-2-yl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8235044
• LogD (pH = 7.4): 2.8235447
• Log P: 2.8235452
• Molar Refractivity: 94.821 cm^3
• Polarizability: 38.060947 Å^3
• Polar Surface Area: 100.86 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: 3.14
• LOG S: -4.58
• Polar Surface Area: 100.86 Å^2
• Rotatable Bonds: 3