1-{2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 494420
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N(Cc2cc(n3nccc3)ccc2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H24N6O/c1-24(14-16-5-2-6-17(13-16)26-12-4-9-22-26)20-21-10-8-19(23-20)25-11-3-7-18(27)15-25/h2,4-6,8-10,12-13,18,27H,3,7,11,14-15H2,1H3
• InChIKey: IVFMLHIFKFLPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-(2-{methyl[3-(1H-pyrazol-1-yl)benzyl]amino}-4-pyrimidinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9794029
• LogD (pH = 7.4): 3.012601
• Log P: 3.124821
• Molar Refractivity: 108.3168 cm^3
• Polarizability: 40.260773 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5