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

• ChemBase ID: 498900
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(ncc(CN2C(CN(c3ccc(cc3)OC)CC2)C)cn1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-15-26(19-5-7-20(27-2)8-6-19)12-11-25(17)16-18-13-22-21(23-14-18)24-9-3-4-10-24/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3
• InChIKey: ZTFJXWBIZVMWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4788438
• LogD (pH = 7.4): 2.968433
• Log P: 3.1809032
• Molar Refractivity: 110.6112 cm^3
• Polarizability: 41.41098 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.34
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5