6-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 788284
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(Cc2cc(=O)[nH]c(=O)[nH]2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)c2nccn2Cc2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H23N5O2/c26-18-11-17(22-20(27)23-18)14-24-9-4-7-16(13-24)19-21-8-10-25(19)12-15-5-2-1-3-6-15/h1-3,5-6,8,10-11,16H,4,7,9,12-14H2,(H2,22,23,26,27)
• InChIKey: UHKCIEHOXKAKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{[3-(1-benzylimidazol-2-yl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.231234
• LogD (pH = 7.4): 0.7626754
• Log P: 1.2728943
• Molar Refractivity: 103.6059 cm^3
• Polarizability: 39.085114 Å^3
• Polar Surface Area: 79.26 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: 1.97
• LOG S: -3.55
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 5