2-{[(9-benzyl-9H-purin-6-yl)amino]methylidene}-5-phenylcyclohexane-1,3-dione

• ChemBase ID: 184783
• Molecular Formular: C25H21N5O2
• Molecular Mass: 423.46654
• Monoisotopic Mass: 423.16952494
• SMILES: n1(c2c(nc1)c(ncn2)N/C=C/1\C(=O)CC(CC1=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\Nc1ncnc2c1ncn2Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H21N5O2/c31-21-11-19(18-9-5-2-6-10-18)12-22(32)20(21)13-26-24-23-25(28-15-27-24)30(16-29-23)14-17-7-3-1-4-8-17/h1-10,13,15-16,19H,11-12,14H2,(H,26,27,28)/b20-13-
• InChIKey: WYSAHNIXWMMMIF-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9-benzyl-9H-purin-6-yl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-{[(9-benzylpurin-6-yl)amino]methylidene}-5-phenylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164240693
• PubChem CID: 1788026

CALCULATED PROPERTIES

• Acid pKa: 10.11167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7854843
• LogD (pH = 7.4): 3.8086205
• Log P: 3.8097477
• Molar Refractivity: 123.2805 cm^3
• Polarizability: 46.355972 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds