7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1H-1,3-benzodiazol-1-yl}methyl)naphthalene-2-carboximidamide

• ChemBase ID: 3057
• Molecular Formular: C27H30N6O
• Molecular Mass: 454.5667
• Monoisotopic Mass: 454.24810961
• SMILES: CC(=N)N1CCC(CC1)Oc1ccc2nc(C)n(Cc3ccc4ccc(cc4c3)C(=N)N)c2c1
• Canonical SMILES: CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(n2)C
• InChI: InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)
• InChIKey: JABMRQOJSAZJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1H-1,3-benzodiazol-1-yl}methyl)naphthalene-2-carboximidamide
• IUPAC Traditional name: 7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-yl}methyl)naphthalene-2-carboximidamide
• Synonyms: ZK-806711

Database IDs

• PubChem SID: 46506212; 160966503
• PubChem CID: 448065; 4470568

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.175829
• LogD (pH = 7.4): -2.3577838
• Log P: 2.4987538
• Molar Refractivity: 156.0967 cm^3
• Polarizability: 53.714516 Å^3
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.83
• LOG S: -5.34
• Solubility (Water): 2.22e-03 g/l

DETAILS

DrugBank - DB03373

Drug information: experimental