2-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine

• ChemBase ID: 852256
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H20N4O2S/c22-16(21-10-9-20-8-1-3-13(20)11-21)15-5-4-14(23-15)12-24-17-18-6-2-7-19-17/h2,4-7,13H,1,3,8-12H2
• InChIKey: TZRACXKNWWHUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• Synonyms: 2-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2697061
• LogD (pH = 7.4): 0.5037778
• Log P: 1.4124507
• Molar Refractivity: 94.6445 cm^3
• Polarizability: 35.73659 Å^3
• Polar Surface Area: 62.47 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: 1.06
• LOG S: -2.62
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4