2-[4-(6-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 851743
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(c2cc(ncn2)N)CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncnc(c1)N
• InChI: InChI=1S/C18H25N5O2/c1-25-16-4-2-3-14(9-16)11-22-6-7-23(12-15(22)5-8-24)18-10-17(19)20-13-21-18/h2-4,9-10,13,15,24H,5-8,11-12H2,1H3,(H2,19,20,21)
• InChIKey: XNCQPPHRELYVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(6-amino-4-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6158477
• LogD (pH = 7.4): 0.937567
• Log P: 1.3613147
• Molar Refractivity: 100.4321 cm^3
• Polarizability: 37.22989 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -1.53
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6