N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase ID: 361762
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c2NCCCc2ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C18H22N4O2/c1-12-11-13(2)22(18(24)21-12)10-9-20-17(23)15-7-3-5-14-6-4-8-19-16(14)15/h3,5,7,11,19H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: UIAKJBFSUPOJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5171974
• LogD (pH = 7.4): 1.5186712
• Log P: 1.51869
• Molar Refractivity: 96.4396 cm^3
• Polarizability: 34.72638 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.06
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4