1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-pyrazole

• ChemBase ID: 684911
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H17N5O/c1-2-17-19-10-14-11-22(12-16(14)21-17)18(24)13-4-6-15(7-5-13)23-9-3-8-20-23/h3-10H,2,11-12H2,1H3
• InChIKey: PBDXBVMCYPYUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)pyrazole
• Synonyms: 2-ethyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0892446
• LogD (pH = 7.4): 2.0893793
• Log P: 2.089381
• Molar Refractivity: 91.8521 cm^3
• Polarizability: 34.59377 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -2.82
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3