N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 691606
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1nc(C)[nH]c(=O)c1CC(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H18N4O2/c1-6-8(12(18)15-7(2)14-6)5-11(17)16-10-4-3-9(10)13/h9-10H,3-5,13H2,1-2H3,(H,16,17)(H,14,15,18)/t9-,10+/m1/s1
• InChIKey: FUHWVTNCYSMIGA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.926589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5873413
• LogD (pH = 7.4): -3.412164
• Log P: -2.2013783
• Molar Refractivity: 67.3424 cm^3
• Polarizability: 25.835152 Å^3
• Polar Surface Area: 96.58 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: -1.46
• LOG S: -1.09
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3