N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 743583
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H24N8/c1-21-16-11-17(25-19(20)24-16)26-8-4-15(5-9-26)18-23-7-10-27(18)13-14-3-2-6-22-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H3,20,21,24,25)
• InChIKey: FWKZMUDZZNNUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.061209
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.86201453
• LogD (pH = 7.4): 1.3858807
• Log P: 1.6741062
• Molar Refractivity: 109.1622 cm^3
• Polarizability: 39.062157 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5