3-{[(1R)-1-phenylethyl]amino}-4-[(pyridin-4-yl)amino]cyclobut-3-ene-1,2-dione

• ChemBase ID: 4885
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1
• Canonical SMILES: C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1
• InChI: InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
• InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R)-1-phenylethyl]amino}-4-[(pyridin-4-yl)amino]cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
• Synonyms: 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

Database IDs

• PubChem SID: 160968317; 99443705
• PubChem CID: 15295578

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.928081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.483454
• LogD (pH = 7.4): 1.9054224
• Log P: 1.9170383
• Molar Refractivity: 86.0923 cm^3
• Polarizability: 31.514177 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.64
• Solubility (Water): 6.69e-02 g/l

DETAILS

DrugBank - DB07234

Drug information: experimental