N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 662897
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-16-12-24-21(25-19(16)26(2)3)28-10-5-7-18(15-28)20-23-9-11-27(20)14-17-6-4-8-22-13-17/h4,6,8-9,11-13,18H,5,7,10,14-15H2,1-3H3
• InChIKey: IYQTTZRANKYWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0551335
• LogD (pH = 7.4): 3.0210006
• Log P: 3.213169
• Molar Refractivity: 113.2703 cm^3
• Polarizability: 41.525604 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -3.15
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5