5-(2-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 476470
• Molecular Formular: C26H26N4S
• Molecular Mass: 426.57644
• Monoisotopic Mass: 426.18781785
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccsc1)c1ccncc1
• InChI: InChI=1S/C26H26N4S/c1-19-5-2-3-7-23(19)24-15-28-26(21-8-11-27-12-9-21)29-25(24)22-6-4-13-30(17-22)16-20-10-14-31-18-20/h2-3,5,7-12,14-15,18,22H,4,6,13,16-17H2,1H3
• InChIKey: RSGMCRHSCRLRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-(2-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-(2-methylphenyl)-2-(4-pyridinyl)-4-[1-(3-thienylmethyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1751173
• LogD (pH = 7.4): 3.7363954
• Log P: 5.555251
• Molar Refractivity: 138.0361 cm^3
• Polarizability: 50.719326 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -5.53
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5