1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 779364
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O5/c1-13-9-22(18(26)19-17(13)25)12-16(24)21-6-5-20(14(10-21)4-7-23)11-15-3-2-8-27-15/h2-3,8-9,14,23H,4-7,10-12H2,1H3,(H,19,25,26)
• InChIKey: IMLDBAGNGZBFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1968374
• LogD (pH = 7.4): -1.1225182
• Log P: -1.0562075
• Molar Refractivity: 96.8048 cm^3
• Polarizability: 37.154972 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.37
• LOG S: -2.26
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 6