(1R,2S)-2-[(trimethylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 445130
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(nc(nc(c1C)C)C)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: Cc1nc(N[C@H]2CCC[C@H]2C(=O)N)c(c(n1)C)C
• InChI: InChI=1S/C13H20N4O/c1-7-8(2)15-9(3)16-13(7)17-11-6-4-5-10(11)12(14)18/h10-11H,4-6H2,1-3H3,(H2,14,18)(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: SMTFJYRQCZWVBH-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[(trimethylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-[(trimethylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.013268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.018117996
• LogD (pH = 7.4): 1.2206676
• Log P: 1.3312231
• Molar Refractivity: 71.808 cm^3
• Polarizability: 26.507782 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -1.8
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3