5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-1H-imidazole

• ChemBase ID: 466549
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(nc[nH]1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C13H15N5O/c1-3-11-14-4-9-5-18(6-10(9)17-11)13(19)12-8(2)15-7-16-12/h4,7H,3,5-6H2,1-2H3,(H,15,16)
• InChIKey: FJLWFRCUGVXOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14899553
• LogD (pH = 7.4): -0.01650442
• Log P: -0.014355881
• Molar Refractivity: 70.9142 cm^3
• Polarizability: 26.139719 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -1.63
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2