4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase ID: 693248
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cnc(nc2)N2CCOCC2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1cnc(nc1)N1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-17-5-3-4-6-20(17)26-8-7-25(18(2)15-26)16-19-13-22-21(23-14-19)24-9-11-27-12-10-24/h3-6,13-14,18H,7-12,15-16H2,1-2H3
• InChIKey: JFUZMTWCOXMYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• Synonyms: 4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4963157
• LogD (pH = 7.4): 3.003222
• Log P: 3.2276978
• Molar Refractivity: 110.7227 cm^3
• Polarizability: 41.351147 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.06
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4