6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 741518
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-20(2,3)17-11-16(22-19(26)23-17)18(25)24(4)12-13-9-10-21-15-8-6-5-7-14(13)15/h5-11H,12H2,1-4H3,(H,22,23,26)
• InChIKey: AYPHXEWRHYUWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5274312
• LogD (pH = 7.4): 2.533232
• Log P: 2.5593688
• Molar Refractivity: 100.7125 cm^3
• Polarizability: 39.372723 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.08
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4