N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5,6-tetramethylpyrimidin-4-amine

• ChemBase ID: 777669
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c(c(nc(n1)C)C)C)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13-14(2)21-15(3)22-19(13)23(4)11-16-10-20-24(12-16)17-7-6-8-18(9-17)25-5/h6-10,12H,11H2,1-5H3
• InChIKey: SHJKTNSUFFRVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5,6-tetramethylpyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,2,5,6-tetramethylpyrimidin-4-amine
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5,6-tetramethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3464847
• LogD (pH = 7.4): 3.5167584
• Log P: 3.6080964
• Molar Refractivity: 101.159 cm^3
• Polarizability: 37.837498 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -4.38
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5