5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 399499
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-12-9-19-16(20-15(12)17)21-7-4-14(5-8-21)22-11-13-3-2-6-18-10-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H2,17,19,20)
• InChIKey: APQWKXOKQNWWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 5-methyl-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35342818
• LogD (pH = 7.4): 1.4589213
• Log P: 1.583505
• Molar Refractivity: 88.0832 cm^3
• Polarizability: 32.2851 Å^3
• Polar Surface Area: 77.16 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: 1.32
• LOG S: -1.21
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 4