1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 701004
• Molecular Formular: C17H19F3N6
• Molecular Mass: 364.3681696
• Monoisotopic Mass: 364.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cn(c(c2)C#N)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N6/c1-12-7-15(17(18,19)20)23-16(22-12)26-5-3-25(4-6-26)11-13-8-14(9-21)24(2)10-13/h7-8,10H,3-6,11H2,1-2H3
• InChIKey: BVSYDMVMMISMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyrrole-2-carbonitrile
• Synonyms: 1-methyl-4-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}methyl)-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5350549
• LogD (pH = 7.4): 2.779246
• Log P: 2.8828845
• Molar Refractivity: 93.2074 cm^3
• Polarizability: 33.45925 Å^3
• Polar Surface Area: 60.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -3.23
• Polar Surface Area: 60.98 Å^2
• Rotatable Bonds: 4