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

• ChemBase ID: 517820
• Molecular Formular: C15H12Cl2N4
• Molecular Mass: 319.18858
• Monoisotopic Mass: 318.04390176
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1Cl)Cl)CNCC2
• InChI: InChI=1S/C15H12Cl2N4/c16-8-1-2-9(12(17)5-8)14-10(6-18)15(19)21-13-3-4-20-7-11(13)14/h1-2,5,20H,3-4,7H2,(H2,19,21)
• InChIKey: JBEMZEUWUSHAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.46733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24221157
• LogD (pH = 7.4): 1.1033454
• Log P: 2.8605766
• Molar Refractivity: 85.3622 cm^3
• Polarizability: 33.33312 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -3.42
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1