6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 650243
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)N)CC1)Cc1cnccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H21N7/c19-16-10-17(23-13-22-16)24-7-3-15(4-8-24)18-21-6-9-25(18)12-14-2-1-5-20-11-14/h1-2,5-6,9-11,13,15H,3-4,7-8,12H2,(H2,19,22,23)
• InChIKey: LURYDRITCBFJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 6-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.131115
• LogD (pH = 7.4): 1.174076
• Log P: 1.5225421
• Molar Refractivity: 99.0224 cm^3
• Polarizability: 36.077667 Å^3
• Polar Surface Area: 85.75 Å^2