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

• ChemBase ID: 697076
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: N1(C(=O)C(n2cncc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(n1ccnc1)C
• InChI: InChI=1S/C14H17N5O/c1-3-13-16-6-11-7-19(8-12(11)17-13)14(20)10(2)18-5-4-15-9-18/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: GFTYLBKLFMXRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.008580648
• LogD (pH = 7.4): 0.5617701
• Log P: 0.6239655
• Molar Refractivity: 74.6642 cm^3
• Polarizability: 28.250713 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.45
• LOG S: -2.1
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3