1-ethyl-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 644912
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N5O2/c1-2-19-12-13(11-14(19)22)15(23)20-7-4-8-21(10-9-20)16-17-5-3-6-18-16/h3,5-6,13H,2,4,7-12H2,1H3
• InChIKey: WACMDSUMATVOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42877185
• LogD (pH = 7.4): -0.42661616
• Log P: -0.4265886
• Molar Refractivity: 87.629 cm^3
• Polarizability: 32.776405 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -1.95
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3