2-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 471595
• Molecular Formular: C20H20ClN5O3
• Molecular Mass: 413.8575
• Monoisotopic Mass: 413.12546721
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccn1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H20ClN5O3/c1-13-16(11-25-5-7-26(8-6-25)20-22-3-2-4-23-20)24-19(29-13)14-9-17-18(10-15(14)21)28-12-27-17/h2-4,9-10H,5-8,11-12H2,1H3
• InChIKey: PUNMGRKNPOAWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.9628245
• LogD (pH = 7.4): 2.8447592
• Log P: 2.883131
• Molar Refractivity: 118.7698 cm^3
• Polarizability: 41.690037 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.73
• LOG S: -2.97
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 4