2-(3-methylphenyl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 757554
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: c1(ncc(CN2CCN(C3CCSCC3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N4S/c1-17-3-2-4-19(13-17)21-22-14-18(15-23-21)16-24-7-9-25(10-8-24)20-5-11-26-12-6-20/h2-4,13-15,20H,5-12,16H2,1H3
• InChIKey: ZTPPPQICVFJPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(3-methylphenyl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-(3-methylphenyl)-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3692601
• LogD (pH = 7.4): 2.1064646
• Log P: 3.4674459
• Molar Refractivity: 122.2205 cm^3
• Polarizability: 43.691414 Å^3
• Polar Surface Area: 32.26 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: 2.57
• LOG S: -3.07
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4