4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase ID: 549852
• Molecular Formular: C22H28F2N4S
• Molecular Mass: 418.5463264
• Monoisotopic Mass: 418.20027436
• SMILES: c1(CN2CC(c3nc(ncc3)SCCN3CCCC3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1)F
• InChI: InChI=1S/C22H28F2N4S/c23-19-6-3-7-20(24)18(19)16-28-12-4-5-17(15-28)21-8-9-25-22(26-21)29-14-13-27-10-1-2-11-27/h3,6-9,17H,1-2,4-5,10-16H2
• InChIKey: PAMYUFXFTLNVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• Synonyms: 4-[1-(2,6-difluorobenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.035952806
• LogD (pH = 7.4): 3.1205487
• Log P: 4.3052754
• Molar Refractivity: 116.3997 cm^3
• Polarizability: 44.136703 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -4.41
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7