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

• ChemBase ID: 655556
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-9-17(25-27-12)18(26)22-14-4-5-15(10-14)23-19-21-8-6-16(24-19)13-3-2-7-20-11-13/h2-3,6-9,11,14-15H,4-5,10H2,1H3,(H,22,26)(H,21,23,24)/t14-,15-/m0/s1
• InChIKey: IOFTWSBASHVOSP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.549257
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.401522
• LogD (pH = 7.4): 1.4276432
• Log P: 1.4279885
• Molar Refractivity: 101.5 cm^3
• Polarizability: 38.403545 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: 0.33
• LOG S: -3.45
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5