1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 557108
• Molecular Formular: C16H18F3N5
• Molecular Mass: 337.3428296
• Monoisotopic Mass: 337.15143026
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5/c1-12-11-20-5-3-13(12)23-7-2-8-24(10-9-23)15-21-6-4-14(22-15)16(17,18)19/h3-6,11H,2,7-10H2,1H3
• InChIKey: FZVWWKNKMZRGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-(3-methylpyridin-4-yl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.209257
• LogD (pH = 7.4): 2.2699392
• Log P: 3.1942127
• Molar Refractivity: 86.9969 cm^3
• Polarizability: 30.86481 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.65
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3