4-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one

• ChemBase ID: 586388
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)9-17-20-10-15-11-23(12-16(15)21-17)18(24)5-4-7-22-8-6-19-14(22)3/h6,8,10,13H,4-5,7,9,11-12H2,1-3H3
• InChIKey: KGHXYCQWHLQDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• Synonyms: 2-isobutyl-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42852128
• LogD (pH = 7.4): 1.2789029
• Log P: 1.530586
• Molar Refractivity: 93.215 cm^3
• Polarizability: 35.52589 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -1.96
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6