4-methyl-2-propyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 655758
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(c(ncc1)C1CCN(c2nc(nc(c2)C)CCC)CC1)Cc1cnccc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H28N6/c1-3-5-20-25-17(2)14-21(26-20)27-11-7-19(8-12-27)22-24-10-13-28(22)16-18-6-4-9-23-15-18/h4,6,9-10,13-15,19H,3,5,7-8,11-12,16H2,1-2H3
• InChIKey: RENUEVMRELHODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1707786
• LogD (pH = 7.4): 3.4191349
• Log P: 3.651222
• Molar Refractivity: 112.4523 cm^3
• Polarizability: 42.15083 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -2.57
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6