5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 332535
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H22N4O2S/c1-15-14-24(17-5-7-18(27-2)8-6-17)9-10-25(15)21(26)16-12-22-20(23-13-16)19-4-3-11-28-19/h3-8,11-13,15H,9-10,14H2,1-2H3
• InChIKey: SNGKDMUUTWNFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3050854
• LogD (pH = 7.4): 3.3243053
• Log P: 3.3245559
• Molar Refractivity: 121.3257 cm^3
• Polarizability: 42.058475 Å^3
• Polar Surface Area: 58.56 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: 1.63
• LOG S: -3.47
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4