5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 631581
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-17-15-27(20-8-3-4-9-21(20)28-2)12-11-26(17)16-18-13-24-22(25-14-18)19-7-5-6-10-23-19/h3-10,13-14,17H,11-12,15-16H2,1-2H3
• InChIKey: KJTPYHGOLOOKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-2-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7761096
• LogD (pH = 7.4): 3.2919185
• Log P: 3.5214057
• Molar Refractivity: 121.5778 cm^3
• Polarizability: 43.04043 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.35
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5