6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide

• ChemBase ID: 1744
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: N=C(N)c1ccc2cc(ccc2c1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
• InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide
• IUPAC Traditional name: 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide
• Synonyms: 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

Database IDs

• PubChem SID: 46504984; 160965200
• PubChem CID: 447732

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.136924
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5598073
• LogD (pH = 7.4): 0.57447255
• Log P: 2.6652691
• Molar Refractivity: 99.7142 cm^3
• Polarizability: 34.187424 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.46
• LOG S: -4.35
• Solubility (Water): 1.29e-02 g/l

DETAILS

DrugBank - DB01977

Drug information: experimental