N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 824896
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(N2CCN(CC(=O)N[C@@H]3[C@@H](CC3)N)CC2)ncccn1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H22N6O/c15-11-2-3-12(11)18-13(21)10-19-6-8-20(9-7-19)14-16-4-1-5-17-14/h1,4-5,11-12H,2-3,6-10,15H2,(H,18,21)/t11-,12+/m1/s1
• InChIKey: XHRSREPVGRHDPX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.151658
• LogD (pH = 7.4): -2.5227592
• Log P: -0.69325054
• Molar Refractivity: 80.7817 cm^3
• Polarizability: 30.911238 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -2.71
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4