(1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 748167
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nocc1)CN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)c1ccccn1)NCc1nocc1
• InChI: InChI=1S/C20H20N6O2/c27-20(24-9-14-4-6-28-25-14)18-15-11-26(12-16(15)18)10-13-7-22-19(23-8-13)17-3-1-2-5-21-17/h1-8,15-16,18H,9-12H2,(H,24,27)/t15-,16+,18+
• InChIKey: VMMDMMBCWZRJOH-VQFNDLOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-N-(1,2-oxazol-3-ylmethyl)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-(isoxazol-3-ylmethyl)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8433579
• LogD (pH = 7.4): -0.053962104
• Log P: 0.78411174
• Molar Refractivity: 112.7194 cm^3
• Polarizability: 39.51892 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.07
• LOG S: -2.34
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6