N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 598695
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: n1c(nccc1c1cnccc1)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C23H27N5/c1-2-5-20(6-3-1)18-28-15-10-19(11-16-28)8-13-25-23-26-14-9-22(27-23)21-7-4-12-24-17-21/h1-7,9,12,14,17,19H,8,10-11,13,15-16,18H2,(H,25,26,27)
• InChIKey: XADHVRFRLODLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1-benzyl-4-piperidinyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22251678
• LogD (pH = 7.4): 1.635717
• Log P: 3.5951977
• Molar Refractivity: 115.0291 cm^3
• Polarizability: 44.928265 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.49
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7