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

• ChemBase ID: 341727
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: n1c(N(Cc2cn(nc2)c2ccc(cc2)F)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN6O/c1-24(19-21-8-6-18(23-19)25-9-7-17(27)13-25)11-14-10-22-26(12-14)16-4-2-15(20)3-5-16/h2-6,8,10,12,17,27H,7,9,11,13H2,1H3
• InChIKey: OVEARKHVODHQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-{2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-4-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6057616
• LogD (pH = 7.4): 2.638379
• Log P: 2.7501602
• Molar Refractivity: 103.8886 cm^3
• Polarizability: 38.093704 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: 2.05
• LOG S: -3.64
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5