2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine

• ChemBase ID: 528032
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: C(=O)(N1CCN(CC1)CCSC)c1cnc(nc1)C1CC1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C15H22N4OS/c1-21-9-8-18-4-6-19(7-5-18)15(20)13-10-16-14(17-11-13)12-2-3-12/h10-12H,2-9H2,1H3
• InChIKey: IVRXYCLILLOZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 2-cyclopropyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidine
• Synonyms: 2-cyclopropyl-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26231217
• LogD (pH = 7.4): 0.9869268
• Log P: 1.0918561
• Molar Refractivity: 86.7937 cm^3
• Polarizability: 32.84978 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.15
• LOG S: -2.62
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5