2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 608587
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ncnc(c1)NCCO
• InChI: InChI=1S/C18H27N5O3/c1-14-2-3-16(26-14)12-22-6-7-23(11-15(22)4-8-24)18-10-17(19-5-9-25)20-13-21-18/h2-3,10,13,15,24-25H,4-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: QIFWUFAVBVLXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-{4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420948
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.6015968
• LogD (pH = 7.4): 0.030352868
• Log P: 0.39039594
• Molar Refractivity: 103.2952 cm^3
• Polarizability: 37.677746 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.31
• LOG S: -1.95
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 8