N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 671338
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc(NC(=O)CC)ccc1C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N1CCC(CC1)c1ccncn1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-19(26)23-16-5-4-14(2)18(12-16)24-20(27)25-10-7-15(8-11-25)17-6-9-21-13-22-17/h4-6,9,12-13,15H,3,7-8,10-11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: IBILOUFIYDOQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-5-propanamidophenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[2-methyl-5-(propionylamino)phenyl]-4-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.251221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.253965
• LogD (pH = 7.4): 2.2539914
• Log P: 2.2539923
• Molar Refractivity: 106.9742 cm^3
• Polarizability: 39.277416 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -3.0
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4