N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 527005
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(N2CCN(CC(=O)N(Cc3ncccc3)CC3OCCC3)CC2)ncccn1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H28N6O2/c28-20(17-25-10-12-26(13-11-25)21-23-8-4-9-24-21)27(16-19-6-3-14-29-19)15-18-5-1-2-7-22-18/h1-2,4-5,7-9,19H,3,6,10-17H2
• InChIKey: AZPFKAGVRNTBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-(2-pyridinylmethyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.316002
• LogD (pH = 7.4): 0.79781395
• Log P: 0.80893934
• Molar Refractivity: 111.0354 cm^3
• Polarizability: 42.450634 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.55
• LOG S: -1.26
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7