3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 344068
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(cc(ncn1)C1CCN(C(=O)CCc2cc(no2)O)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCc1onc(c1)O
• InChI: InChI=1S/C19H25N5O3/c25-18-11-15(27-22-18)3-4-19(26)24-9-5-14(6-10-24)16-12-17(21-13-20-16)23-7-1-2-8-23/h11-14H,1-10H2,(H,22,25)
• InChIKey: YGJPIGJDHIMLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• Synonyms: 5-(3-oxo-3-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}propyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0093837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5056872
• LogD (pH = 7.4): 0.3640603
• Log P: 1.4858782
• Molar Refractivity: 102.6852 cm^3
• Polarizability: 37.76323 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5