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

• ChemBase ID: 690048
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)N(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)19-20-9-15(10-21-19)12-24(3)13-16-11-22-25(14-16)17-6-5-7-18(8-17)26-4/h5-11,14H,12-13H2,1-4H3
• InChIKey: IHNZDDOYRVIQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.91979116
• LogD (pH = 7.4): 2.2846339
• Log P: 2.4305825
• Molar Refractivity: 105.0771 cm^3
• Polarizability: 39.597286 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -2.65
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7