1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(thian-4-yl)piperazine

• ChemBase ID: 855350
• Molecular Formular: C16H22N4S2
• Molecular Mass: 334.50268
• Monoisotopic Mass: 334.12858872
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H22N4S2/c1-12-17-14-4-11-22-15(14)16(18-12)20-7-5-19(6-8-20)13-2-9-21-10-3-13/h4,11,13H,2-3,5-10H2,1H3
• InChIKey: NJESKWDGHQHABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(thian-4-yl)piperazine
• Synonyms: 2-methyl-4-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5947709
• LogD (pH = 7.4): 2.4077508
• Log P: 3.2675116
• Molar Refractivity: 95.5601 cm^3
• Polarizability: 37.316547 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.73
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2