4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide

• ChemBase ID: 545036
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(nc(c[nH]1)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N6O/c1-11-8-18-13(20-11)14(22)19-9-12-4-2-7-21(10-12)15-16-5-3-6-17-15/h3,5-6,8,12H,2,4,7,9-10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: KLGVOLJWFJXJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-imidazole-2-carboxamide
• Synonyms: 4-methyl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.284384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6092267
• LogD (pH = 7.4): 0.61325914
• Log P: 0.61336666
• Molar Refractivity: 84.3357 cm^3
• Polarizability: 31.047485 Å^3
• Polar Surface Area: 86.8 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: 1.4
• LOG S: -2.59
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4