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

• ChemBase ID: 677697
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CNCC2
• InChI: InChI=1S/C14H14N4O2/c15-5-9-13(12-2-1-8(7-19)20-12)10-6-17-4-3-11(10)18-14(9)16/h1-2,17,19H,3-4,6-7H2,(H2,16,18)
• InChIKey: BGTVCUGMOPJQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2187626
• LogD (pH = 7.4): -1.8307043
• Log P: -0.13461472
• Molar Refractivity: 74.8369 cm^3
• Polarizability: 28.923717 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.14
• LOG S: -0.55
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 2