N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 627064
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(Cc1occc1)CO)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N3O5/c1-17-12(7-13(20)18(2)15(17)22)14(21)16-8-10(9-19)6-11-4-3-5-23-11/h3-5,7,10,19H,6,8-9H2,1-2H3,(H,16,21)
• InChIKey: DJFASKLGLUQNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0316861
• LogD (pH = 7.4): -1.0316858
• Log P: -1.0316858
• Molar Refractivity: 82.6019 cm^3
• Polarizability: 30.860296 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.87
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 6