1-[2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 320364
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNc1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C19H21N5O3/c1-26-17-5-3-2-4-15(17)16-10-14(27-23-16)11-21-19-20-8-6-18(22-19)24-9-7-13(25)12-24/h2-6,8,10,13,25H,7,9,11-12H2,1H3,(H,20,21,22)
• InChIKey: WSWMLWZSEAGFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-[2-({[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}amino)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823971
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8355675
• LogD (pH = 7.4): 1.8991742
• Log P: 2.046325
• Molar Refractivity: 103.6226 cm^3
• Polarizability: 38.96591 Å^3
• Polar Surface Area: 96.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -3.23
• Polar Surface Area: 96.54 Å^2
• Rotatable Bonds: 6