1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 700505
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c26-17-12-15(13-25(17)14-16-4-1-2-5-20-16)18(27)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h1-7,15H,8-14H2
• InChIKey: NHAGUZBMRCTJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-(2-pyridinylmethyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2748896
• LogD (pH = 7.4): -0.255338
• Log P: -0.2550837
• Molar Refractivity: 99.9485 cm^3
• Polarizability: 37.780376 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -1.71
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4