4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 575352
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1c(nccc1C1CCN(Cc2cnccc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H19N5/c16-15-18-7-3-14(19-15)13-4-8-20(9-5-13)11-12-2-1-6-17-10-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H2,16,18,19)
• InChIKey: AZZYUZGGULNUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6670501
• LogD (pH = 7.4): 0.11333084
• Log P: 1.0243922
• Molar Refractivity: 80.1422 cm^3
• Polarizability: 30.139006 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: 0.57
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3