4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 591660
• Molecular Formular: C17H25F3N6O
• Molecular Mass: 386.4152096
• Monoisotopic Mass: 386.20419411
• SMILES: n1c(nc(C(F)(F)F)cc1N1CC2(N(CC1)C)CCC(=O)NCC2)N(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C17H25F3N6O/c1-24(2)15-22-12(17(18,19)20)10-13(23-15)26-9-8-25(3)16(11-26)5-4-14(27)21-7-6-16/h10H,4-9,11H2,1-3H3,(H,21,27)
• InChIKey: KLWXVPMXRCDDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7578718
• LogD (pH = 7.4): 1.0169735
• Log P: 1.9422464
• Molar Refractivity: 98.2049 cm^3
• Polarizability: 35.37311 Å^3
• Polar Surface Area: 64.6 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: 2.36
• LOG S: -4.03
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3