1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 793067
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: N1(C(CN(c2nc(nc(c2)CC)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-5-19-12-21(25-16(4)24-19)26-11-10-22(28)27(20(14-26)15(2)3)13-17-6-8-18(23)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3
• InChIKey: TYTBIYQLJXKCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(6-ethyl-2-methyl-4-pyrimidinyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2903087
• LogD (pH = 7.4): 4.5081687
• Log P: 4.6113105
• Molar Refractivity: 109.9812 cm^3
• Polarizability: 41.34603 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -5.04
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5