2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 691115
• Molecular Formular: C17H21Cl2N5O
• Molecular Mass: 382.28754
• Monoisotopic Mass: 381.11231568
• SMILES: c1(N2CCN(Cc3cc(c(cc3)Cl)Cl)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H21Cl2N5O/c18-14-2-1-13(9-15(14)19)11-23-4-6-24(7-5-23)17-10-16(20-3-8-25)21-12-22-17/h1-2,9-10,12,25H,3-8,11H2,(H,20,21,22)
• InChIKey: RZZGSXMLJJFJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({6-[4-(3,4-dichlorobenzyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0677367
• LogD (pH = 7.4): 2.7916787
• Log P: 2.9090526
• Molar Refractivity: 104.5363 cm^3
• Polarizability: 38.514187 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -3.5
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6