2-[4-(4-aminopyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 757632
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(nc(ccn1)N)N1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1nccc(n1)N
• InChI: InChI=1S/C19H27N5O/c20-18-8-10-21-19(22-18)24-13-12-23(17(15-24)9-14-25)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,10,17,25H,4,7,9,11-15H2,(H2,20,21,22)
• InChIKey: BQGYUDVMTMVJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminopyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-aminopyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-amino-2-pyrimidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921739
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8612321
• LogD (pH = 7.4): 1.4234648
• Log P: 2.3365443
• Molar Refractivity: 102.9574 cm^3
• Polarizability: 38.323177 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.28
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7