6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 427075
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O5/c21-6-3-11-9-20(5-4-19(11)10-12-2-1-7-25-12)15(23)13-8-14(22)18-16(24)17-13/h1-2,7-8,11,21H,3-6,9-10H2,(H2,17,18,22,24)
• InChIKey: LLDWCEXUJGZKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81624
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6558225
• LogD (pH = 7.4): -1.6056632
• Log P: -1.5257908
• Molar Refractivity: 88.7717 cm^3
• Polarizability: 33.503475 Å^3
• Polar Surface Area: 115.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.62
• LOG S: -2.52
• Polar Surface Area: 122.64 Å^2
• Rotatable Bonds: 5