5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 360221
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(ncc(CN2CC=C(CC2)C)cn1)c1ncccc1
• Canonical SMILES: CC1=CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H18N4/c1-13-5-8-20(9-6-13)12-14-10-18-16(19-11-14)15-4-2-3-7-17-15/h2-5,7,10-11H,6,8-9,12H2,1H3
• InChIKey: ANVCCKHERUZKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11526156
• LogD (pH = 7.4): 1.6596476
• Log P: 2.3608906
• Molar Refractivity: 91.5338 cm^3
• Polarizability: 31.403849 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -1.99
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3