1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea

• ChemBase ID: 354225
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n12c(NC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cccc1nc(c2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)Nc1cccc2n1cc(n2)C
• InChI: InChI=1S/C18H21N5O3/c1-11-6-14(26-22-11)7-13-9-25-10-15(13)20-18(24)21-17-5-3-4-16-19-12(2)8-23(16)17/h3-6,8,13,15H,7,9-10H2,1-2H3,(H2,20,21,24)/t13-,15+/m1/s1
• InChIKey: BDWGUULHDARFOW-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea
• IUPAC Traditional name: 1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea
• Synonyms: N-(2-methylimidazo[1,2-a]pyridin-5-yl)-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51347065
• LogD (pH = 7.4): 0.28944352
• Log P: 0.3269833
• Molar Refractivity: 97.0051 cm^3
• Polarizability: 35.797195 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.36
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4