2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 846080
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2nc(ccn2)N)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-8-9-22-19(23-17)25-11-4-7-16(14-25)18-21-10-12-24(18)13-15-5-2-1-3-6-15/h1-3,5-6,8-10,12,16H,4,7,11,13-14H2,(H2,20,22,23)
• InChIKey: BGLUGMWBWVMGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80144614
• LogD (pH = 7.4): 2.6903663
• Log P: 2.9804504
• Molar Refractivity: 100.6578 cm^3
• Polarizability: 36.977066 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: 3.12
• LOG S: -4.3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4