4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 343584
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C22H28N4O3/c1-4-18-14-25(21(28)12-19-15(2)23-16(3)24-22(19)29)11-10-20(27)26(18)13-17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,23,24,29)
• InChIKey: BMTMZKSBSGYKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7006326
• LogD (pH = 7.4): 0.69491416
• Log P: 0.7007268
• Molar Refractivity: 111.3939 cm^3
• Polarizability: 42.454773 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.73
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5