N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide

• ChemBase ID: 5435
• Molecular Formular: C22H29N7O2
• Molecular Mass: 423.51136
• Monoisotopic Mass: 423.2382732
• SMILES: O=C(CCCCCNc1c2c([nH]cn2)ncn1)Nc1cccc(c1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
• InChIKey: WOYITRCGMUXUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide
• IUPAC Traditional name: N-butyl-3-[6-(9H-purin-6-ylamino)hexanamido]benzamide
• Synonyms: N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide

Database IDs

• PubChem SID: 99444272; 160968863
• PubChem CID: 24893974

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873643
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2763896
• LogD (pH = 7.4): 2.4869456
• Log P: 2.4960032
• Molar Refractivity: 122.9597 cm^3
• Polarizability: 45.385605 Å^3
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -4.46
• Solubility (Water): 1.48e-02 g/l

DETAILS

DrugBank - DB07801

Drug information: experimental