5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase ID: 352457
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(c(c(ncn1)C)C)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N5/c1-13-14(2)19-12-20-17(13)21-16-5-9-22(10-6-16)11-15-3-7-18-8-4-15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: HFNSZYCJKBRPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.600117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7154967
• LogD (pH = 7.4): 0.51920485
• Log P: 1.2953695
• Molar Refractivity: 90.7691 cm^3
• Polarizability: 33.74456 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -0.19
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4