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

• ChemBase ID: 441389
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: n1c(nccc1c1ncccc1)NCCC1N(Cc2ccccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCCC1CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C23H27N5/c1-2-8-19(9-3-1)18-28-17-7-5-10-20(28)12-15-25-23-26-16-13-22(27-23)21-11-4-6-14-24-21/h1-4,6,8-9,11,13-14,16,20H,5,7,10,12,15,17-18H2,(H,25,26,27)
• InChIKey: BJXVAVATBJPTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8399228
• LogD (pH = 7.4): 2.3526347
• Log P: 4.1157637
• Molar Refractivity: 114.4067 cm^3
• Polarizability: 44.93342 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: 3.42
• LOG S: -4.49
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7