1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one

• ChemBase ID: 760607
• Molecular Formular: C18H25F3N4O
• Molecular Mass: 370.4125096
• Monoisotopic Mass: 370.1980461
• SMILES: N1(C(=O)CCC(CC1)NCCc1nc(C(F)(F)F)cc(n1)C)CC1CC1
• Canonical SMILES: Cc1nc(CCNC2CCC(=O)N(CC2)CC2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-12-10-15(18(19,20)21)24-16(23-12)6-8-22-14-4-5-17(26)25(9-7-14)11-13-2-3-13/h10,13-14,22H,2-9,11H2,1H3
• InChIKey: XOFOFIMYMKSXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one
• Synonyms: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.245815
• LogD (pH = 7.4): -0.2908952
• Log P: 2.0762956
• Molar Refractivity: 92.0368 cm^3
• Polarizability: 34.711136 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.43
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6