3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase ID: 472372
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-12-20-16(23-22-12)7-8-17(25)24-10-14-9-19-18(21-15(14)11-24)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,20,22,23)
• InChIKey: LPZUSYMDPZRMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• Synonyms: 6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9036067
• LogD (pH = 7.4): 1.896646
• Log P: 1.904418
• Molar Refractivity: 105.2139 cm^3
• Polarizability: 35.77728 Å^3
• Polar Surface Area: 87.66 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: 0.83
• LOG S: -2.35
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4