5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 551827
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(ncc(cn1)C)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1cnc(nc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-14-10-19-17(20-11-14)21-13-16(15-6-5-7-18-12-15)22-8-3-2-4-9-22/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,19,20,21)
• InChIKey: ZKWHZFHNXWYCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4135392
• LogD (pH = 7.4): 1.3590137
• Log P: 2.1502993
• Molar Refractivity: 90.1903 cm^3
• Polarizability: 33.82661 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -0.87
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5