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

• ChemBase ID: 432645
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c1(N2CCN(CC(=O)N[C@@H]3[C@H](NC(C)C)CC3)CC2)ncccn1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H28N6O/c1-13(2)20-14-4-5-15(14)21-16(24)12-22-8-10-23(11-9-22)17-18-6-3-7-19-17/h3,6-7,13-15,20H,4-5,8-12H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: VVBUUKWPXPHZTL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1874437
• LogD (pH = 7.4): -1.7557564
• Log P: 0.51271284
• Molar Refractivity: 94.7237 cm^3
• Polarizability: 36.426357 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.66
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6