{4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol

• ChemBase ID: 701419
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)c2ccc(cc2)CO)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C22H22N4O2/c1-13-4-3-5-17(10-13)20-18-11-26(14(2)19(18)24-22(23)25-20)21(28)16-8-6-15(12-27)7-9-16/h3-10,14,27H,11-12H2,1-2H3,(H2,23,24,25)
• InChIKey: XZRLLINUTBBKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol
• IUPAC Traditional name: {4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol
• Synonyms: (4-{[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1014073
• LogD (pH = 7.4): 3.102656
• Log P: 3.1026719
• Molar Refractivity: 110.0007 cm^3
• Polarizability: 42.066364 Å^3
• Polar Surface Area: 92.34 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: 1.06
• LOG S: -2.83
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3