2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 761824
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: C(=O)(c1cnc(nc1)C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-3-13(22-19-9)4-11-7-21-8-14(11)18-15(20)12-5-16-10(2)17-6-12/h3,5-6,11,14H,4,7-8H2,1-2H3,(H,18,20)/t11-,14+/m1/s1
• InChIKey: WARKHDJLTANHQY-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13833539
• LogD (pH = 7.4): -0.13831204
• Log P: -0.13831122
• Molar Refractivity: 80.1093 cm^3
• Polarizability: 29.734983 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.66
• LOG S: -2.15
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4