3-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 398694
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c24-16(12-23-14-4-1-2-5-15(14)26-18(23)25)22-10-6-13(7-11-22)21-17-19-8-3-9-20-17/h1-5,8-9,13H,6-7,10-12H2,(H,19,20,21)
• InChIKey: XSUDRIPSUIAWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34877872
• LogD (pH = 7.4): 0.35198078
• Log P: 0.35202178
• Molar Refractivity: 95.4054 cm^3
• Polarizability: 35.67154 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.5
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4