2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 566187
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)cc(nc1NC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C17H25N5OS/c1-13-9-16(20-17(18-2)19-13)22-6-5-21(15(11-22)3-7-23)10-14-4-8-24-12-14/h4,8-9,12,15,23H,3,5-7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: LQFCBQDTDHXQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[6-methyl-2-(methylamino)-4-pyrimidinyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.886396
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9190911
• LogD (pH = 7.4): 0.90889066
• Log P: 1.8168306
• Molar Refractivity: 100.7921 cm^3
• Polarizability: 36.980183 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: 0.86
• LOG S: -1.46
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6