2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 547957
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc(ccn1)NCC)N1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1nccc(n1)NCC
• InChI: InChI=1S/C20H29N5O2/c1-3-21-19-7-9-22-20(23-19)25-11-10-24(17(15-25)8-12-26)14-16-5-4-6-18(13-16)27-2/h4-7,9,13,17,26H,3,8,10-12,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: FKTMYKXFVGZWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[4-(ethylamino)-2-pyrimidinyl]-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2032647
• LogD (pH = 7.4): 1.8095392
• Log P: 2.104155
• Molar Refractivity: 110.3066 cm^3
• Polarizability: 40.91385 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -3.73
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 8