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

• ChemBase ID: 456529
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C(=O)C1CC1)C2)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(O)ccc1OC)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H20N4O3/c1-27-17-5-4-12(25)8-13(17)18-14(9-21)19(22)23-16-6-7-24(10-15(16)18)20(26)11-2-3-11/h4-5,8,11,25H,2-3,6-7,10H2,1H3,(H2,22,23)
• InChIKey: GXCRNJYQJWIREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5806417
• LogD (pH = 7.4): 1.5762826
• Log P: 1.5809892
• Molar Refractivity: 101.1618 cm^3
• Polarizability: 39.113964 Å^3
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -2.76
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 3