N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 226904
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c12c(c(c(s1)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-11-14-16(23)20-10-21-18(14)25-15(11)17(24)19-9-12-5-4-8-22-7-3-2-6-13(12)22/h10,12-13H,2-9H2,1H3,(H,19,24)(H,20,21,23)/t12-,13+/m0/s1
• InChIKey: MTRQIYCIQFNYAL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

Database IDs

• PubChem SID: 164282814
• PubChem CID: 71754051

CALCULATED PROPERTIES

• Acid pKa: 9.930933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5155976
• LogD (pH = 7.4): -0.13072912
• Log P: 1.3992257
• Molar Refractivity: 99.948 cm^3
• Polarizability: 36.802223 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds