5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 397427
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-21(2,3)19-22-11-15-12-27(13-17(15)26-19)18(28)14-9-23-20(24-10-14)25-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3,(H,23,24,25)
• InChIKey: GBQJSHZZBKHNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8043375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.174469
• LogD (pH = 7.4): 3.1745076
• Log P: 3.1745098
• Molar Refractivity: 107.6624 cm^3
• Polarizability: 40.149273 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.35
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4