4-methyl-2-(pyridin-3-yl)-6-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 574376
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: n1c(N2CC(Cc3cnccc3)CCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5/c1-16-11-20(25-21(24-16)19-7-3-9-23-14-19)26-10-4-6-18(15-26)12-17-5-2-8-22-13-17/h2-3,5,7-9,11,13-14,18H,4,6,10,12,15H2,1H3
• InChIKey: QXUWECNIZUYGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-3-yl)-6-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-methyl-2-(pyridin-3-yl)-6-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• Synonyms: 4-methyl-2-pyridin-3-yl-6-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.4628 cm^3
• Polarizability: 39.775856 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9696145
• LogD (pH = 7.4): 3.6978176
• Log P: 3.7136352

供应商提供(Chembridge)

• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -3.37