2-amino-4-[2-methoxy-5-(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 588960
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1c1c(C#N)c(N)nc2c1CNCC2)C(C)C
• InChI: InChI=1S/C19H22N4O/c1-11(2)12-4-5-17(24-3)13(8-12)18-14(9-20)19(21)23-16-6-7-22-10-15(16)18/h4-5,8,11,22H,6-7,10H2,1-3H3,(H2,21,23)
• InChIKey: DKTUJGZAADNJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-methoxy-5-(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-isopropyl-2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-isopropyl-2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3619865
• LogD (pH = 7.4): 0.9859448
• Log P: 2.7398252
• Molar Refractivity: 96.4066 cm^3
• Polarizability: 37.585194 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -3.39
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 3