6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide

• ChemBase ID: 2208
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1cc2c(cc1)CCN=C2C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)C(=NCC2)C(C)C
• InChI: InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
• InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: 6-carbamimidoyl-N-(1-isopropyl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide
• Synonyms: 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

Database IDs

• PubChem SID: 160965661; 46508461
• PubChem CID: 447735

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.75764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.69732815
• LogD (pH = 7.4): 1.6127
• Log P: 3.5400767
• Molar Refractivity: 129.5818 cm^3
• Polarizability: 45.136494 Å^3
• Polar Surface Area: 91.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.96
• Solubility (Water): 4.23e-03 g/l

DETAILS

DrugBank - DB02473

Drug information: experimental