2-(1-benzyl-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 452519
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)23-19-12-20(22-15-21-19)25-10-9-24(18(14-25)8-11-26)13-17-6-4-3-5-7-17/h3-7,12,15-16,18,26H,8-11,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: VVLZSQYVOJJWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-benzyl-4-[6-(isopropylamino)-4-pyrimidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5786119
• LogD (pH = 7.4): 1.9806886
• Log P: 2.594073
• Molar Refractivity: 108.6297 cm^3
• Polarizability: 40.23493 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: 3.34
• LOG S: -3.64
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7