4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 399244
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N5O2/c1-13-6-7-15(12-18(13)26-11-10-23-21(26)28)20(27)22-9-8-19-24-14(2)16-4-3-5-17(16)25-19/h6-7,12H,3-5,8-11H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: WWWZGAFXCOFLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8229685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9846141
• LogD (pH = 7.4): 1.9849491
• Log P: 1.9849534
• Molar Refractivity: 107.1935 cm^3
• Polarizability: 39.960056 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -3.08
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5