2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine

• ChemBase ID: 761227
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(Sc2ncccn2)oc(cc1)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H19N5O2S/c1-7-19-17(20-8-1)25-14-5-11-23(12-6-14)13-15-3-4-16(24-15)26-18-21-9-2-10-22-18/h1-4,7-10,14H,5-6,11-13H2
• InChIKey: BLANFXDUJZXMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• IUPAC Traditional name: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• Synonyms: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-2-furyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.76812214
• LogD (pH = 7.4): 2.2242157
• Log P: 2.4156923
• Molar Refractivity: 100.1338 cm^3
• Polarizability: 38.42485 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.19
• LOG S: -2.75
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 6