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

• ChemBase ID: 745275
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncc2)N)CC1)Cc1ccncc1
• Canonical SMILES: Nc1nccc(c1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6/c20-18-13-17(3-8-22-18)24-10-4-16(5-11-24)19-23-9-12-25(19)14-15-1-6-21-7-2-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2,(H2,20,22)
• InChIKey: BRBXWUKQXGHOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.071844
• LogD (pH = 7.4): 0.0636535
• Log P: 1.6339225
• Molar Refractivity: 99.8877 cm^3
• Polarizability: 36.96842 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -1.27
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4