1-(4-amino-5-methylpyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 569244
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(N2CC(N(C(=O)CC2)Cc2ccccc2)CC)ncc(c1N)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H25N5O/c1-3-16-13-23(19-21-11-14(2)18(20)22-19)10-9-17(25)24(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: MCBDTEJWNMYBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(4-amino-5-methylpyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(4-amino-5-methylpyrimidin-2-yl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.802418
• LogD (pH = 7.4): 2.843826
• Log P: 2.9629695
• Molar Refractivity: 101.138 cm^3
• Polarizability: 37.381775 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.78
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4