1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 488161
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c([nH]cn2)ncn1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1ncnc3c1nc[nH]3)cc2)C
• InChI: InChI=1S/C15H15N7O/c1-21-10-4-3-9(5-11(10)22(2)15(21)23)6-16-13-12-14(18-7-17-12)20-8-19-13/h3-5,7-8H,6H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: CHUDPKGKQPLEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-[(9H-purin-6-ylamino)methyl]-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-[(9H-purin-6-ylamino)methyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6236022
• LogD (pH = 7.4): 0.7519423
• Log P: 0.7573268
• Molar Refractivity: 86.8739 cm^3
• Polarizability: 31.901356 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.69
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 3