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

• ChemBase ID: 687959
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1cc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)7-18-20-8-15-9-23(11-17(15)21-18)19(25)12-24-10-14-5-3-4-6-16(14)22-24/h3-6,8,10,13H,7,9,11-12H2,1-2H3
• InChIKey: OFCVLMSYZQZTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• Synonyms: 6-(2H-indazol-2-ylacetyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5084696
• LogD (pH = 7.4): 2.5085511
• Log P: 2.508552
• Molar Refractivity: 106.45 cm^3
• Polarizability: 37.580536 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.44
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4