N-benzyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 530773
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H25N5/c1-2-8-18(9-3-1)14-24-22-25-15-19(16-26-22)17-27-13-7-5-11-21(27)20-10-4-6-12-23-20/h1-4,6,8-10,12,15-16,21H,5,7,11,13-14,17H2,(H,24,25,26)
• InChIKey: WEXHOZZFGOUDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2473626
• LogD (pH = 7.4): 3.4301608
• Log P: 3.5177646
• Molar Refractivity: 109.8382 cm^3
• Polarizability: 41.67163 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -1.62
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6