4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine

• ChemBase ID: 580783
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-18-5-3-2-4-17(18)24-13-14(12-21-24)16-6-9-20-19(23-16)22-15-7-10-26-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,20,22,23)
• InChIKey: CMPIZMMCBCLZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1215699
• LogD (pH = 7.4): 2.1236815
• Log P: 2.1237087
• Molar Refractivity: 100.9267 cm^3
• Polarizability: 39.40949 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5