5,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 571659
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: n1(nccc1)c1ccc(CNc2c(c(ncn2)C)C)cc1
• Canonical SMILES: Cc1ncnc(c1C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-12-13(2)18-11-19-16(12)17-10-14-4-6-15(7-5-14)21-9-3-8-20-21/h3-9,11H,10H2,1-2H3,(H,17,18,19)
• InChIKey: DRFQTDPAIHGSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.223478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0463552
• LogD (pH = 7.4): 2.5590234
• Log P: 2.5720544
• Molar Refractivity: 85.8366 cm^3
• Polarizability: 31.719992 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.86
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4