N-[(1-benzylpiperidin-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 827886
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(CC(CNc2ncncc2)CCC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCCC(C1)CNc1ccncn1
• InChI: InChI=1S/C17H22N4/c1-2-5-15(6-3-1)12-21-10-4-7-16(13-21)11-19-17-8-9-18-14-20-17/h1-3,5-6,8-9,14,16H,4,7,10-13H2,(H,18,19,20)
• InChIKey: SJEXHLOBZMBODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]pyrimidin-4-amine
• Synonyms: N-[(1-benzylpiperidin-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.999638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0312322
• LogD (pH = 7.4): 0.7557613
• Log P: 2.3704078
• Molar Refractivity: 88.0125 cm^3
• Polarizability: 32.972446 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -2.18
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5