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

• ChemBase ID: 675593
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nc([nH]c(=O)c2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-3-4-12(7-14(10)22-6-5-18-17(22)25)16(24)19-9-13-8-15(23)21-11(2)20-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,25)(H,19,24)(H,20,21,23)
• InChIKey: ALYFBWXCCBPTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: 4-methyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45404822
• LogD (pH = 7.4): -0.45902175
• Log P: -0.45397854
• Molar Refractivity: 93.1088 cm^3
• Polarizability: 34.130478 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -2.39
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4