5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 470665
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(c2sccc2)ncc(CN2CC(OCc3ncccc3)CCC2)cn1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-2-8-21-17(5-1)15-25-18-6-3-9-24(14-18)13-16-11-22-20(23-12-16)19-7-4-10-26-19/h1-2,4-5,7-8,10-12,18H,3,6,9,13-15H2
• InChIKey: GOKJEFCFUFYQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-2-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6906932
• LogD (pH = 7.4): 2.4222767
• Log P: 2.9375763
• Molar Refractivity: 113.7542 cm^3
• Polarizability: 40.555904 Å^3
• Polar Surface Area: 51.14 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: 2.18
• LOG S: -1.43
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6