4-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 744628
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCNc2[nH]c(=O)cc(n2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-11-3-4-13(10-14(11)24-8-7-21-18(24)27)16(26)19-5-6-20-17-22-12(2)9-15(25)23-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,26)(H,21,27)(H2,20,22,23,25)
• InChIKey: KRMDBHAMCXTTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101954
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.11814033
• LogD (pH = 7.4): -0.10382619
• Log P: -0.09594006
• Molar Refractivity: 101.4308 cm^3
• Polarizability: 37.11633 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.73
• LOG S: -2.59
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6