N-[4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 342392
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-5-18(25)23-17-8-6-16(7-9-17)13-19(26)21-10-11-24-15(3)12-14(2)22-20(24)27/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,21,26)(H,23,25)
• InChIKey: ALYBAENSYXRLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2744346
• LogD (pH = 7.4): 1.2744348
• Log P: 1.2744349
• Molar Refractivity: 106.4775 cm^3
• Polarizability: 39.489353 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.92
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8