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

• ChemBase ID: 371069
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ccncc4)ccn3)CC2)nocc1
• Canonical SMILES: O=C(c1nocc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N6O2/c25-17(16-6-10-26-24-16)21-13-1-2-14(11-13)22-18-20-9-5-15(23-18)12-3-7-19-8-4-12/h3-10,13-14H,1-2,11H2,(H,21,25)(H,20,22,23)/t13-,14-/m0/s1
• InChIKey: IJQVSBGQEJLNAL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.436845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2059296
• LogD (pH = 7.4): 1.228134
• Log P: 1.2284272
• Molar Refractivity: 96.3503 cm^3
• Polarizability: 36.639713 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.88
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5