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

• ChemBase ID: 434300
• Molecular Formular: C15H13ClN4O
• Molecular Mass: 300.74292
• Monoisotopic Mass: 300.07778874
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)O)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)Cl)O)CNCC2
• InChI: InChI=1S/C15H13ClN4O/c16-11-5-8(1-2-13(11)21)14-9(6-17)15(18)20-12-3-4-19-7-10(12)14/h1-2,5,19,21H,3-4,7H2,(H2,18,20)
• InChIKey: RTJYJMCZSMJSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.772797
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35587075
• LogD (pH = 7.4): 0.7922988
• Log P: 0.8404595
• Molar Refractivity: 82.5383 cm^3
• Polarizability: 32.076015 Å^3
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.77
• LOG S: -1.58
• Polar Surface Area: 94.96 Å^2
• Rotatable Bonds: 1