5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine

• ChemBase ID: 348815
• Molecular Formular: C24H26N4S
• Molecular Mass: 402.55504
• Monoisotopic Mass: 402.18781785
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C2CCSC2)CCC1
• Canonical SMILES: C1SCC(C1)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C24H26N4S/c1-2-5-18(6-3-1)22-15-26-24(19-8-11-25-12-9-19)27-23(22)20-7-4-13-28(16-20)21-10-14-29-17-21/h1-3,5-6,8-9,11-12,15,20-21H,4,7,10,13-14,16-17H2
• InChIKey: IMFWWHSWTULOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine
• Synonyms: 5-phenyl-2-(4-pyridinyl)-4-[1-(tetrahydro-3-thienyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76105994
• LogD (pH = 7.4): 2.2688413
• Log P: 4.183361
• Molar Refractivity: 131.0182 cm^3
• Polarizability: 48.593037 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -5.1