5-ethyl-6-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 850155
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c1-3-21-16(2)24-22(25-23(21)27)19-10-8-17(9-11-19)14-26-13-12-18-6-4-5-7-20(18)15-26/h4-11H,3,12-15H2,1-2H3,(H,24,25,27)
• InChIKey: FGIAKAWQYIJMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-5-ethyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenyl]-5-ethyl-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.062729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6058415
• LogD (pH = 7.4): 3.3635507
• Log P: 3.804326
• Molar Refractivity: 111.2623 cm^3
• Polarizability: 41.871605 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.38
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4