5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase ID: 657520
• Molecular Formular: C25H30N4S
• Molecular Mass: 418.5975
• Monoisotopic Mass: 418.21911798
• SMILES: c1(nc(ncc1C)SCc1ncccc1)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)CCCc1ccccc1)SCc1ccccn1
• InChI: InChI=1S/C25H30N4S/c1-20-17-27-25(30-19-23-13-5-6-14-26-23)28-24(20)22-12-8-16-29(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,17,22H,7-8,11-12,15-16,18-19H2,1H3
• InChIKey: BWUKTQPOXWAMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC Traditional name: 5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• Synonyms: 5-methyl-4-[1-(3-phenylpropyl)-3-piperidinyl]-2-[(2-pyridinylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2428176
• LogD (pH = 7.4): 3.9269917
• Log P: 5.378705
• Molar Refractivity: 126.6819 cm^3
• Polarizability: 48.921143 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.51
• LOG S: -6.82
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 8