4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 569816
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1c(N2CCC(CC2)NCCc2nc(on2)C2CCCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-13-12-17(24-19(20)22-13)26-10-7-15(8-11-26)21-9-6-16-23-18(27-25-16)14-4-2-3-5-14/h12,14-15,21H,2-11H2,1H3,(H2,20,22,24)
• InChIKey: IIEOLQHDLYWNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(4-{[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.619832
• LogD (pH = 7.4): -0.3111553
• Log P: 2.4727519
• Molar Refractivity: 107.3394 cm^3
• Polarizability: 39.31325 Å^3
• Polar Surface Area: 105.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -2.43
• Polar Surface Area: 105.99 Å^2
• Rotatable Bonds: 6