[(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase ID: 363464
• Molecular Formular: C16H22F3N7
• Molecular Mass: 369.3879896
• Monoisotopic Mass: 369.1888784
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(n2nnc(c2)CNC)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H22F3N7/c1-10-11(2)21-15(16(17,18)19)22-14(10)25-6-4-13(5-7-25)26-9-12(8-20-3)23-24-26/h9,13,20H,4-8H2,1-3H3
• InChIKey: INWOHLUAYBDVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-{1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• Synonyms: 1-(1-{1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.011668903
• LogD (pH = 7.4): 1.76468
• Log P: 2.4992726
• Molar Refractivity: 104.2389 cm^3
• Polarizability: 33.518097 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -1.9
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4