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

• ChemBase ID: 441289
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2c(nc(N3CCN(CC3)CCCO)nc2)CC1)c1ccccc1
• Canonical SMILES: OCCCN1CCN(CC1)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-14-4-8-22-10-12-23(13-11-22)19-20-15-18-17(21-19)7-9-24(18)16-5-2-1-3-6-16/h1-3,5-6,15,25H,4,7-14H2
• InChIKey: XVRXAAHYJBYWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17445265
• LogD (pH = 7.4): 1.450238
• Log P: 1.7868564
• Molar Refractivity: 100.4194 cm^3
• Polarizability: 37.59112 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.933372

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.71
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5