N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 617762
• Molecular Formular: C17H21F3N4O2
• Molecular Mass: 370.3694496
• Monoisotopic Mass: 370.16166059
• SMILES: C1(=C(NC(=O)NC1c1c(C(F)(F)F)cccc1)C)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)C1=C(C)NC(=O)NC1c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2/c1-10-13(15(25)21-8-9-24(2)3)14(23-16(26)22-10)11-6-4-5-7-12(11)17(18,19)20/h4-7,14H,8-9H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: LNTQUKBJGJHCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.945687
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.070283
• LogD (pH = 7.4): -0.32172146
• Log P: 0.81749344
• Molar Refractivity: 92.6279 cm^3
• Polarizability: 33.982227 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.76
• LOG S: -4.26
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5