2-(4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 391841
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: n1c(N2CC(N(Cc3sccc3)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C18H27N5OS/c1-14(2)20-17-5-7-19-18(21-17)23-9-8-22(15(12-23)6-10-24)13-16-4-3-11-25-16/h3-5,7,11,14-15,24H,6,8-10,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: CFZCCFUAEAAEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{4-[4-(isopropylamino)pyrimidin-2-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[4-(isopropylamino)-2-pyrimidinyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.033366308
• LogD (pH = 7.4): 2.1432955
• Log P: 2.5912828
• Molar Refractivity: 105.1521 cm^3
• Polarizability: 38.89743 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -3.75
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7