2-amino-4-(2-butyl-5-chloro-1H-imidazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 847797
• Molecular Formular: C16H19ClN6
• Molecular Mass: 330.81526
• Monoisotopic Mass: 330.13597232
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C16H19ClN6/c1-2-3-4-12-22-14(15(17)23-12)13-9(7-18)16(19)21-11-5-6-20-8-10(11)13/h20H,2-6,8H2,1H3,(H2,19,21)(H,22,23)
• InChIKey: VYBHWNZLNDHGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.763871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2328101
• LogD (pH = 7.4): 0.25816545
• Log P: 1.8395606
• Molar Refractivity: 91.4109 cm^3
• Polarizability: 35.602737 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.22
• LOG S: -3.62
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4