N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase ID: 331958
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)C(=O)NCCn2c(=O)nc(cc2C)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C(=O)NCCn1c(C)cc(nc1=O)C)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12-10-13(2)22(19(26)21-12)9-8-20-17(24)18(25)23-14(3)11-15-6-4-5-7-16(15)23/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: SMGQANMBNLGUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.417484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7717057
• LogD (pH = 7.4): 0.7717022
• Log P: 0.77170587
• Molar Refractivity: 98.5812 cm^3
• Polarizability: 36.92991 Å^3
• Polar Surface Area: 82.08 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: 0.6
• LOG S: -2.3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4