1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 577457
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(CC(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5O/c1-10-13(11(2)21-20-10)6-15(23)22-8-12-7-18-16(17(3,4)5)19-14(12)9-22/h7H,6,8-9H2,1-5H3,(H,20,21)
• InChIKey: SPNOFPQMKSQONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• Synonyms: 2-tert-butyl-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9594197
• LogD (pH = 7.4): 1.9624951
• Log P: 1.9625345
• Molar Refractivity: 90.0459 cm^3
• Polarizability: 33.597782 Å^3
• Polar Surface Area: 74.77 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: 0.84
• LOG S: -2.2
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3