N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 519243
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N4O3S/c1-22(9-14-19-13-6-7-26-15(13)17(24)21-14)18(25)11-8-10-4-2-3-5-12(10)20-16(11)23/h6-8H,2-5,9H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: NHBOIAIZDIVDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-methyl-2-oxo-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5807396
• LogD (pH = 7.4): 0.5707916
• Log P: 0.58096457
• Molar Refractivity: 100.8798 cm^3
• Polarizability: 36.318863 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.36
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 3