4-benzyl-3-ethyl-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 747274
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-8-20-19(13-23-16-24-20)22(28)25-12-11-21(27)26(18(4-2)15-25)14-17-9-6-5-7-10-17/h5-7,9-10,13,16,18H,3-4,8,11-12,14-15H2,1-2H3
• InChIKey: QWGTVNTWFMEBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4716377
• LogD (pH = 7.4): 2.4716535
• Log P: 2.4716537
• Molar Refractivity: 109.3995 cm^3
• Polarizability: 41.626724 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.66
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6