2-{[(9H-purin-6-yl)amino]methyl}adamantan-2-ol

• ChemBase ID: 761484
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c([nH]cn1)ncnc2NCC1(C2CC3CC1CC(C2)C3)O
• Canonical SMILES: OC1(CNc2ncnc3c2nc[nH]3)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C16H21N5O/c22-16(11-2-9-1-10(4-11)5-12(16)3-9)6-17-14-13-15(19-7-18-13)21-8-20-14/h7-12,22H,1-6H2,(H2,17,18,19,20,21)
• InChIKey: LHRBHODTURWKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-purin-6-yl)amino]methyl}adamantan-2-ol
• IUPAC Traditional name: 2-[(9H-purin-6-ylamino)methyl]adamantan-2-ol
• Synonyms: 2-[(9H-purin-6-ylamino)methyl]-2-adamantanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0433725
• LogD (pH = 7.4): 1.1746871
• Log P: 1.1801606
• Molar Refractivity: 83.7248 cm^3
• Polarizability: 32.03628 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -3.58
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 3