1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 519204
• Molecular Formular: C22H29N7O3
• Molecular Mass: 439.51076
• Monoisotopic Mass: 439.23318782
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H29N7O3/c30-20-15-28(12-13-29(20)17-4-1-2-5-17)21(31)18-16-32-19(25-18)14-26-8-10-27(11-9-26)22-23-6-3-7-24-22/h3,6-7,16-17H,1-2,4-5,8-15H2
• InChIKey: GESIQBMDLZIMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• Synonyms: 1-cyclopentyl-4-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.415552
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.23834828
• LogD (pH = 7.4): 0.40601215
• Log P: 0.40862837
• Molar Refractivity: 118.4402 cm^3
• Polarizability: 44.500935 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.2
• LOG S: -1.44
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5