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

• ChemBase ID: 842888
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H17N5O2/c1-25-14-4-2-12(3-5-14)8-17-19-9-13-10-23(11-16(13)21-17)18(24)15-6-7-20-22-15/h2-7,9H,8,10-11H2,1H3,(H,20,22)
• InChIKey: BIHHUGKXMBOSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-pyrazole
• Synonyms: 2-(4-methoxybenzyl)-6-(1H-pyrazol-3-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.265501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7503695
• LogD (pH = 7.4): 1.7498077
• Log P: 1.7503946
• Molar Refractivity: 93.364 cm^3
• Polarizability: 34.62415 Å^3
• Polar Surface Area: 84.0 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: -0.85
• LOG S: -2.23
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4