N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 509137
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H21N5O3/c1-12-19(13(2)28-24-12)23-20(26)25-10-15-9-21-18(22-17(15)11-25)8-14-4-6-16(27-3)7-5-14/h4-7,9H,8,10-11H2,1-3H3,(H,23,26)
• InChIKey: ZPFHIJCOCADWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.679959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.158517
• LogD (pH = 7.4): 2.1583292
• Log P: 2.1585495
• Molar Refractivity: 105.6931 cm^3
• Polarizability: 38.679283 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.39
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4