1-(4-methoxybutyl)-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine

• ChemBase ID: 818782
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2c(nc(N3CCN(CC3)CCCCOC)nc2)CC1)c1ccccc1
• Canonical SMILES: COCCCCN1CCN(CC1)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-27-16-6-5-10-24-12-14-25(15-13-24)21-22-17-20-19(23-21)9-11-26(20)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
• InChIKey: RFWXYHFYFBVYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybutyl)-4-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine
• IUPAC Traditional name: 1-(4-methoxybutyl)-4-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}piperazine
• Synonyms: 2-[4-(4-methoxybutyl)piperazin-1-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.61613244
• LogD (pH = 7.4): 2.3591585
• Log P: 2.9473455
• Molar Refractivity: 109.8152 cm^3
• Polarizability: 41.348324 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -3.37
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7