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

• ChemBase ID: 484750
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O/c1-16(2)12-20-23-13-17-14-25(15-19(17)24-20)21(26)22(10-6-7-11-22)18-8-4-3-5-9-18/h3-5,8-9,13,16H,6-7,10-12,14-15H2,1-2H3
• InChIKey: JIQPNSCWXMPPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-6-(1-phenylcyclopentanecarbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-(2-methylpropyl)-6-(1-phenylcyclopentanecarbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-isobutyl-6-[(1-phenylcyclopentyl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3962884
• LogD (pH = 7.4): 4.396355
• Log P: 4.3963556
• Molar Refractivity: 103.1667 cm^3
• Polarizability: 39.901886 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.65
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4