5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 495261
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ncc[nH]2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H19N5O3/c1-19-14(22)11(8-18-15(19)23)7-12(21)20-6-2-3-10(9-20)13-16-4-5-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,23)
• InChIKey: GIOXZDSLSCZXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5559435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7971487
• LogD (pH = 7.4): -1.0841485
• Log P: -1.0411236
• Molar Refractivity: 82.1428 cm^3
• Polarizability: 31.257006 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.64
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3