2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 850962
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H20N4O2S/c1-24-17-19-9-13(10-20-17)16(22)21-8-4-6-15(11-21)23-12-14-5-2-3-7-18-14/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3
• InChIKey: DNZFSRCIRSSGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidine
• Synonyms: 2-(methylthio)-5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6534504
• LogD (pH = 7.4): 1.6614891
• Log P: 1.6615926
• Molar Refractivity: 94.4872 cm^3
• Polarizability: 36.014416 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -0.79
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5