2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 832273
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H26N6O2/c30-22(27-19-8-3-6-17-5-1-2-7-18(17)19)20-16-31-21(26-20)15-28-11-13-29(14-12-28)23-24-9-4-10-25-23/h1-2,4-5,7,9-10,16,19H,3,6,8,11-15H2,(H,27,30)
• InChIKey: XOCBDZOZIHREDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4257798
• LogD (pH = 7.4): 2.594017
• Log P: 2.5966487
• Molar Refractivity: 118.1935 cm^3
• Polarizability: 44.260548 Å^3
• Polar Surface Area: 87.39 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: 2.04
• LOG S: -4.41
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5