N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 785492
• Molecular Formular: C17H21F3N4O
• Molecular Mass: 354.3700496
• Monoisotopic Mass: 354.16674597
• SMILES: C(c1nc(ncc1)NCC1CCN(Cc2oc(cc2)C)CC1)(F)(F)F
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-12-2-3-14(25-12)11-24-8-5-13(6-9-24)10-22-16-21-7-4-15(23-16)17(18,19)20/h2-4,7,13H,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: ATROGHDODYQNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.061990127
• LogD (pH = 7.4): 1.6547518
• Log P: 2.9366863
• Molar Refractivity: 90.8861 cm^3
• Polarizability: 32.705482 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.19
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6