(2-{[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 742685
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(ncc(CN2CCN(Cc3c(CO)cccc3)CC2)cn1)NC(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)23-20-21-11-17(12-22-20)13-24-7-9-25(10-8-24)14-18-5-3-4-6-19(18)15-26/h3-6,11-12,16,26H,7-10,13-15H2,1-2H3,(H,21,22,23)
• InChIKey: FKOVPWKHFXCSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: {2-[(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• Synonyms: {2-[(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45332935
• LogD (pH = 7.4): 1.2498243
• Log P: 1.7203223
• Molar Refractivity: 108.0508 cm^3
• Polarizability: 40.624443 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: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -2.73
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 7