4-hydroxy-2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 338386
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-13-20-12-15(18(24)21-13)17(23)19-9-5-11-22-10-4-7-14-6-2-3-8-16(14)22/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: HLQLFLIVCYFYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.94817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7956367
• LogD (pH = 7.4): 3.0818696
• Log P: 3.0872204
• Molar Refractivity: 94.9098 cm^3
• Polarizability: 34.73521 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.48
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5