5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 682322
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2cnc(nc2)SC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C17H23N5O2S/c1-24-10-9-21-8-5-18-15(21)13-3-6-22(7-4-13)16(23)14-11-19-17(25-2)20-12-14/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: DSVOZDZYSYULCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.43331128
• LogD (pH = 7.4): 1.0762291
• Log P: 1.1057285
• Molar Refractivity: 99.4309 cm^3
• Polarizability: 37.350395 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.08
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6