2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 547690
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c1(c(nc2n1cccn2)c1ccccc1)c1c(c(nc2c1CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(nc3n1cccn3)c1ccccc1)CNCC2
• InChI: InChI=1S/C21H17N7/c22-11-14-17(15-12-24-9-7-16(15)26-20(14)23)19-18(13-5-2-1-3-6-13)27-21-25-8-4-10-28(19)21/h1-6,8,10,24H,7,9,12H2,(H2,23,26)
• InChIKey: JTRGUXQIILXGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{2-phenylimidazo[1,2-a]pyrimidin-3-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.331314
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6584517
• LogD (pH = 7.4): -0.30092257
• Log P: 1.4396132
• Molar Refractivity: 109.1259 cm^3
• Polarizability: 42.670654 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.37
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 2