4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 521896
• Molecular Formular: C29H28N4
• Molecular Mass: 432.55942
• Monoisotopic Mass: 432.23139692
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C29H28N4/c1-2-7-21(8-3-1)27-19-31-29(22-12-14-30-15-13-22)32-28(27)25-11-6-16-33(20-25)26-17-23-9-4-5-10-24(23)18-26/h1-5,7-10,12-15,19,25-26H,6,11,16-18,20H2
• InChIKey: XTAOALGNQRXAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0864487
• LogD (pH = 7.4): 3.0349748
• Log P: 5.6848407
• Molar Refractivity: 143.6239 cm^3
• Polarizability: 53.183643 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.35
• LOG S: -6.38
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4