N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

• ChemBase ID: 227212
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c12c(=O)n(cnc1scc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)ccs2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c23-16(11-22-12-20-17-14(18(22)24)6-9-25-17)19-10-13-4-3-8-21-7-2-1-5-15(13)21/h6,9,12-13,15H,1-5,7-8,10-11H2,(H,19,23)/t13-,15+/m0/s1
• InChIKey: GVCWGQAJUHPWFV-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-oxothieno[2,3-d]pyrimidin-3-yl}acetamide

Database IDs

• PubChem SID: 164283122
• PubChem CID: 71754344

CALCULATED PROPERTIES

• Acid pKa: 14.925927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1446624
• LogD (pH = 7.4): -0.82497436
• Log P: 1.2286694
• Molar Refractivity: 98.8478 cm^3
• Polarizability: 37.077625 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds