8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide

• ChemBase ID: 3685
• Molecular Formular: C15H13N5
• Molecular Mass: 263.29722
• Monoisotopic Mass: 263.11709544
• SMILES: c1cc2c(c(c1)Nc1ncccn1)cc(cc2)C(=N)N
• Canonical SMILES: NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1
• InChI: InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
• InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide
• IUPAC Traditional name: 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide
• Synonyms: 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

Database IDs

• PubChem SID: 46506499; 160967123
• PubChem CID: 448610

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.715579
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3370673
• LogD (pH = 7.4): -0.32181245
• Log P: 1.9307117
• Molar Refractivity: 89.2772 cm^3
• Polarizability: 30.491392 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -3.82
• Solubility (Water): 4.00e-02 g/l

DETAILS

DrugBank - DB04059

Drug information: experimental