N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine

• ChemBase ID: 777990
• Molecular Formular: C17H22F3N5O
• Molecular Mass: 369.3846896
• Monoisotopic Mass: 369.17764501
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1nc2c(cnn2c(c1)C(F)(F)F)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H22F3N5O/c1-11-9-14(17(18,19)20)25-15(22-11)13(10-21-25)16(26)24-7-4-5-12(6-8-24)23(2)3/h9-10,12H,4-8H2,1-3H3
• InChIKey: WCEJIAIMLOIWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0124207
• LogD (pH = 7.4): -0.94051796
• Log P: 1.4243536
• Molar Refractivity: 103.1838 cm^3
• Polarizability: 33.688236 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.6
• LOG S: -2.69
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3