4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

• ChemBase ID: 414736
• Molecular Formular: C19H24ClN7O
• Molecular Mass: 401.89316
• Monoisotopic Mass: 401.1730861
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCN(CC1)c1ncnc(c1C)C)Cl)C
• InChI: InChI=1S/C19H24ClN7O/c1-12-9-16(24-28-12)17-15(18(20)25(4)23-17)10-26-5-7-27(8-6-26)19-13(2)14(3)21-11-22-19/h9,11H,5-8,10H2,1-4H3
• InChIKey: HNIWEOVKASRYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine
• Synonyms: 4-(4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2856314
• LogD (pH = 7.4): 2.6410034
• Log P: 2.6985693
• Molar Refractivity: 122.453 cm^3
• Polarizability: 42.006413 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.36
• LOG S: -2.28
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4