N-(1-benzylpyrrolidin-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 863480
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(N2CCN(CC(=O)NC3CN(Cc4ccccc4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H28N6O/c28-20(17-25-11-13-27(14-12-25)21-22-8-4-9-23-21)24-19-7-10-26(16-19)15-18-5-2-1-3-6-18/h1-6,8-9,19H,7,10-17H2,(H,24,28)
• InChIKey: OMHFHLVXXWFVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7380565
• LogD (pH = 7.4): 0.36241263
• Log P: 1.2697212
• Molar Refractivity: 111.1488 cm^3
• Polarizability: 42.331715 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.0
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6