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

• ChemBase ID: 839072
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C16H20N4O2S/c1-11-17-12-4-10-23-14(12)15(18-11)19-5-7-20(8-6-19)16(21)13-3-2-9-22-13/h4,10,13H,2-3,5-9H2,1H3
• InChIKey: OAGLOJWWNDYURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)piperazine
• Synonyms: 2-methyl-4-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.929214
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0215669
• LogD (pH = 7.4): 2.089609
• Log P: 2.09055
• Molar Refractivity: 89.1179 cm^3
• Polarizability: 34.648296 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -3.55
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2