4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 501842
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(N2CCC(CC2)Oc2cnccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-9-14(19-15(16)18-11)20-7-4-12(5-8-20)21-13-3-2-6-17-10-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H2,16,18,19)
• InChIKey: MJDUGPJLJWOSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-methyl-6-[4-(3-pyridinyloxy)-1-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74262196
• LogD (pH = 7.4): 0.4599667
• Log P: 1.1680058
• Molar Refractivity: 82.5296 cm^3
• Polarizability: 30.43604 Å^3
• Polar Surface Area: 77.16 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: 2.02
• LOG S: -3.0
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 3