4-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole

• ChemBase ID: 319270
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(nc[nH]1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H19N5O/c1-9(2)4-13-16-5-11-6-20(7-12(11)19-13)15(21)14-10(3)17-8-18-14/h5,8-9H,4,6-7H2,1-3H3,(H,17,18)
• InChIKey: GCKJYMFNDAXXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole
• IUPAC Traditional name: 4-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole
• Synonyms: 2-isobutyl-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): 0.5791866
• LogD (pH = 7.4): 0.71166575
• Log P: 0.71381414
• Molar Refractivity: 80.0638 cm^3
• Polarizability: 29.808275 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: -0.01
• LOG S: -2.58
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3