2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(2-methylphenyl)acetamide

• ChemBase ID: 660031
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C18H25N5O2/c1-12-7-5-6-8-14(12)16(23(3)4)17(25)19-9-10-20-18-21-13(2)11-15(24)22-18/h5-8,11,16H,9-10H2,1-4H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: LZWIISQRBIWBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(2-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110589
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.86333424
• LogD (pH = 7.4): 0.74666965
• Log P: 0.93031055
• Molar Refractivity: 98.9639 cm^3
• Polarizability: 37.186108 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.59
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7