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

• ChemBase ID: 467624
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-16(2)25-19-7-9-24-21(26-19)28-11-4-6-18(15-28)20-23-10-12-27(20)14-17-5-3-8-22-13-17/h3,5,7-10,12-13,16,18H,4,6,11,14-15H2,1-2H3,(H,24,25,26)
• InChIKey: OUWSWIHMPJYPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-2-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.1617 cm^3
• Polarizability: 41.602642 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5484085
• LogD (pH = 7.4): 2.5878813
• Log P: 2.837865

供应商提供(Chembridge)

• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.47