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

• ChemBase ID: 766266
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H18N4O2/c1-7-5-8(2)16(12(18)14-7)6-11(17)15-10-4-3-9(10)13/h5,9-10H,3-4,6,13H2,1-2H3,(H,15,17)/t9-,10+/m1/s1
• InChIKey: GVAPDHIQTPZGCQ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.296571
• LogD (pH = 7.4): -3.1592395
• Log P: -1.341518
• Molar Refractivity: 67.9058 cm^3
• Polarizability: 25.835152 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.96
• LOG S: -0.66
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 3