3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 589558
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O5/c22-15-11(9-19-17(24)21-15)8-18-16(23)20-12-3-5-13(6-4-12)26-10-14-2-1-7-25-14/h3-6,9,14H,1-2,7-8,10H2,(H2,18,20,23)(H2,19,21,22,24)
• InChIKey: PMSYEJSFYBSESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6685
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.14004076
• LogD (pH = 7.4): 0.13776249
• Log P: 0.14006987
• Molar Refractivity: 93.0521 cm^3
• Polarizability: 35.117573 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.23
• LOG S: -3.33
• Polar Surface Area: 125.31 Å^2
• Rotatable Bonds: 6