2-amino-4-(2-methoxypyrimidin-5-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 455409
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12c(c(c(nc1CCN(C2)C)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CN(CC2)C
• InChI: InChI=1S/C15H16N6O/c1-21-4-3-12-11(8-21)13(10(5-16)14(17)20-12)9-6-18-15(22-2)19-7-9/h6-7H,3-4,8H2,1-2H3,(H2,17,20)
• InChIKey: NCSLTFRYYJRQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.42427
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3324
• LogD (pH = 7.4): -0.6047195
• Log P: 0.6331396
• Molar Refractivity: 84.1208 cm^3
• Polarizability: 32.175694 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -1.37
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 2