N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

• ChemBase ID: 2785
• Molecular Formular: C23H21N7O
• Molecular Mass: 411.45914
• Monoisotopic Mass: 411.18075833
• SMILES: NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(ccc3c2)C(=N)N)cc1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N
• InChI: InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
• InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
• Synonyms: 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide

Database IDs

• PubChem SID: 160966233; 46509158
• PubChem CID: 448605

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785652
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.1049507
• LogD (pH = 7.4): -2.130597
• Log P: 1.7947973
• Molar Refractivity: 133.2841 cm^3
• Polarizability: 46.452427 Å^3
• Polar Surface Area: 142.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.79
• LOG S: -4.55
• Solubility (Water): 1.16e-02 g/l

DETAILS

DrugBank - DB03082

Drug information: experimental