6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 518589
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)N)CC1)Cc1ncccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H21N7/c19-16-11-17(23-13-22-16)24-8-4-14(5-9-24)18-21-7-10-25(18)12-15-3-1-2-6-20-15/h1-3,6-7,10-11,13-14H,4-5,8-9,12H2,(H2,19,22,23)
• InChIKey: MMCOJJKXQADFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 6-{4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9785384
• LogD (pH = 7.4): 1.2594662
• Log P: 1.6040139
• Molar Refractivity: 98.5002 cm^3
• Polarizability: 36.07854 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -0.79
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4