1,3-diamino-8-methyl-5H,6H,7H,8H,9H,10H-pyrimido[4,5-c]2,7-naphthyridin-6-one

• ChemBase ID: 212383
• Molecular Formular: C11H14N6O
• Molecular Mass: 246.26846
• Monoisotopic Mass: 246.1229091
• SMILES: c12c(c3c([nH]c1=O)nc(nc3N)N)CCN(C2)C
• Canonical SMILES: CN1CCc2c(C1)c(=O)[nH]c1c2c(N)nc(n1)N
• InChI: InChI=1S/C11H14N6O/c1-17-3-2-5-6(4-17)10(18)15-9-7(5)8(12)14-11(13)16-9/h2-4H2,1H3,(H5,12,13,14,15,16,18)
• InChIKey: JAZNIIKUFOQZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diamino-8-methyl-5H,6H,7H,8H,9H,10H-pyrimido[4,5-c]2,7-naphthyridin-6-one
• IUPAC Traditional name: 1,3-diamino-8-methyl-5H,7H,9H,10H-pyrimido[4,5-c]2,7-naphthyridin-6-one

Database IDs

• PubChem SID: 164268293
• PubChem CID: 6235782

CALCULATED PROPERTIES

• Acid pKa: 11.670681
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.423378
• LogD (pH = 7.4): -1.8831928
• Log P: -0.46713126
• Molar Refractivity: 72.3263 cm^3
• Polarizability: 24.84296 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds