4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase ID: 562092
• Molecular Formular: C25H36N4OS
• Molecular Mass: 440.64454
• Monoisotopic Mass: 440.26098279
• SMILES: n1c(nccc1C1CN(Cc2cc(c(cc2C)OC)C)CCC1)SCCN1CCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H36N4OS/c1-19-16-24(30-3)20(2)15-22(19)18-29-12-6-7-21(17-29)23-8-9-26-25(27-23)31-14-13-28-10-4-5-11-28/h8-9,15-16,21H,4-7,10-14,17-18H2,1-3H3
• InChIKey: PUTZKSOJSNOYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC Traditional name: 4-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• Synonyms: 4-[1-(4-methoxy-2,5-dimethylbenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8247278
• LogD (pH = 7.4): 2.6823144
• Log P: 4.8890433
• Molar Refractivity: 132.5125 cm^3
• Polarizability: 50.883625 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -4.84
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7