2-methoxy-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide

• ChemBase ID: 531668
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)COC)CC1
• Canonical SMILES: COCC(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-24-11-16(23)20-12-5-6-13(10-12)21-17-19-9-7-15(22-17)14-4-2-3-8-18-14/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,20,23)(H,19,21,22)/t12-,13-/m0/s1
• InChIKey: GMPLITZAYJRJQY-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• Synonyms: 2-methoxy-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.512527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8333318
• LogD (pH = 7.4): 0.8355573
• Log P: 0.8355858
• Molar Refractivity: 90.6912 cm^3
• Polarizability: 35.640686 Å^3
• Polar Surface Area: 89.03 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: -0.11
• LOG S: -2.8
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6