2-amino-6-cyclopropanecarbonyl-4-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 518146
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c(c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N)c1cc(OC)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OC)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-26-14-4-2-3-13(9-14)18-15(10-21)19(22)23-17-7-8-24(11-16(17)18)20(25)12-5-6-12/h2-4,9,12H,5-8,11H2,1H3,(H2,22,23)
• InChIKey: CYVVQFQSTVVSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.1809 cm^3
• Polarizability: 38.505787 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.24726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8837929
• LogD (pH = 7.4): 1.8845448
• Log P: 1.8845545

供应商提供(Chembridge)

• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.02