4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine

• ChemBase ID: 385528
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc(nc(c1)c1ccc(C(N2CCOCC2)C)cc1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H23N5O/c1-15(24-10-12-26-13-11-24)17-4-6-18(7-5-17)19-14-20(23-16(2)22-19)25-9-3-8-21-25/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: NRNPUVZYJRCQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• Synonyms: 4-(1-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2690362
• LogD (pH = 7.4): 2.946319
• Log P: 3.269352
• Molar Refractivity: 102.8221 cm^3
• Polarizability: 40.212112 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.58
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4