2-amino-4-[5-(oxan-2-yl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 396322
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)oc(cc1)C1OCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)C1CCCCO1)CNCC2
• InChI: InChI=1S/C18H20N4O2/c19-9-11-17(12-10-21-7-6-13(12)22-18(11)20)16-5-4-15(24-16)14-3-1-2-8-23-14/h4-5,14,21H,1-3,6-8,10H2,(H2,20,22)
• InChIKey: VQSOMJLPMUNPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(oxan-2-yl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(oxan-2-yl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.208044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6654835
• LogD (pH = 7.4): -0.27738371
• Log P: 1.418645
• Molar Refractivity: 91.4003 cm^3
• Polarizability: 35.63269 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -2.4
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 2