N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 678257
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC1(CCOCC1)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCC1(C)CCOCC1
• InChI: InChI=1S/C12H17N3O4/c1-12(2-4-19-5-3-12)7-14-9(16)8-6-13-11(18)15-10(8)17/h6H,2-5,7H2,1H3,(H,14,16)(H2,13,15,17,18)
• InChIKey: DMTACBZVWRPFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0516708
• LogD (pH = 7.4): -1.0628052
• Log P: -1.0515268
• Molar Refractivity: 66.4541 cm^3
• Polarizability: 25.579098 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.91
• LOG S: -1.68
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 3