2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 368043
• Molecular Formular: C27H27N7O2
• Molecular Mass: 481.54898
• Monoisotopic Mass: 481.22262314
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H27N7O2/c1-19-4-9-24(20(2)16-19)25(35)31-22-17-30-34(18-22)23-7-5-21(6-8-23)26(36)32-12-14-33(15-13-32)27-28-10-3-11-29-27/h3-11,16-18H,12-15H2,1-2H3,(H,31,35)
• InChIKey: QDVYZYLJEUJZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)benzamide
• Synonyms: 2,4-dimethyl-N-[1-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9671714
• LogD (pH = 7.4): 3.9692729
• Log P: 3.9692998
• Molar Refractivity: 142.0663 cm^3
• Polarizability: 51.95909 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -7.63
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5