N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide

• ChemBase ID: 227286
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(oc(cc1)CSc1nc(cc(n1)C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1ccc(o1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O2S/c1-15-12-16(2)25-22(24-15)29-14-18-8-9-20(28-18)21(27)23-13-17-6-5-11-26-10-4-3-7-19(17)26/h8-9,12,17,19H,3-7,10-11,13-14H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: RWBUWSCVTDHDRL-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164283196
• PubChem CID: 71754416

CALCULATED PROPERTIES

• Acid pKa: 13.925427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76337683
• LogD (pH = 7.4): 0.6453978
• Log P: 2.5779276
• Molar Refractivity: 117.652 cm^3
• Polarizability: 44.77188 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds