4-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 744988
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C13H18N6/c1-9-7-12(17-13(14)16-9)19-6-2-3-10(8-19)11-4-5-15-18-11/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)(H2,14,16,17)
• InChIKey: DLLBLGSFRNYMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-methyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6494619
• LogD (pH = 7.4): 0.48855537
• Log P: 1.1924444
• Molar Refractivity: 77.031 cm^3
• Polarizability: 27.388577 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.27
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2