2-[4-(4-benzylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine

• ChemBase ID: 358553
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H28N6O2/c1-20-23(26(34)32-16-14-31(15-17-32)19-21-8-4-3-5-9-21)18-29-33(20)27-28-13-12-24(30-27)22-10-6-7-11-25(22)35-2/h3-13,18H,14-17,19H2,1-2H3
• InChIKey: FQFXIRGWIKMIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• Synonyms: 2-{4-[(4-benzyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4287095
• LogD (pH = 7.4): 3.659102
• Log P: 3.7588909
• Molar Refractivity: 136.9416 cm^3
• Polarizability: 52.635086 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.41
• LOG S: -4.26
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5