2-tert-butyl-N-[4-(1H-pyrazol-1-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 593692
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)Nc2ccc(n3nccc3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N6O/c1-20(2,3)18-21-11-14-12-25(13-17(14)24-18)19(27)23-15-5-7-16(8-6-15)26-10-4-9-22-26/h4-11H,12-13H2,1-3H3,(H,23,27)
• InChIKey: SWMCYSSVQPUUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[4-(1H-pyrazol-1-yl)phenyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[4-(pyrazol-1-yl)phenyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: 2-tert-butyl-N-[4-(1H-pyrazol-1-yl)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4978116
• LogD (pH = 7.4): 3.4979036
• Log P: 3.4979048
• Molar Refractivity: 105.3889 cm^3
• Polarizability: 39.616146 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.83
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3