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

• ChemBase ID: 654424
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1c(N2CC(N(CC2)C)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C14H25N5O/c1-11(2)16-13-4-6-15-14(17-13)19-8-7-18(3)12(10-19)5-9-20/h4,6,11-12,20H,5,7-10H2,1-3H3,(H,15,16,17)
• InChIKey: GCHRAAMIHLMJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3844961
• LogD (pH = 7.4): 0.6248244
• Log P: 0.95392835
• Molar Refractivity: 83.6496 cm^3
• Polarizability: 30.649376 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -2.11
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5