3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide

• ChemBase ID: 709199
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-5-7-16(15(12)4)11-19-17(22)8-9-21-14(3)10-13(2)20-18(21)23/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)
• InChIKey: SFQCNILIVOBMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2,3-dimethylphenyl)methyl]propanamide
• Synonyms: N-(2,3-dimethylbenzyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9184624
• LogD (pH = 7.4): 1.9184629
• Log P: 1.9184629
• Molar Refractivity: 92.469 cm^3
• Polarizability: 34.442898 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.38
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5