N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 401769
• Molecular Formular: C14H19N5O4
• Molecular Mass: 321.33176
• Monoisotopic Mass: 321.14370411
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H19N5O4/c1-8(2)13-15-10(17-23-13)6-18(4)11(20)7-19-5-9(3)12(21)16-14(19)22/h5,8H,6-7H2,1-4H3,(H,16,21,22)
• InChIKey: QXMBPOIXKJCHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61542356
• LogD (pH = 7.4): 0.61436045
• Log P: 0.6154371
• Molar Refractivity: 81.3048 cm^3
• Polarizability: 30.287556 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -2.52
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 5