5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 742313
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O4/c1-2-16-13-23(18(26)10-15-11-21-20(28)22-19(15)27)9-8-17(25)24(16)12-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H2,21,22,27,28)
• InChIKey: RMOYJGMKLSXFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15241815
• LogD (pH = 7.4): 0.15016598
• Log P: 0.15244706
• Molar Refractivity: 102.1944 cm^3
• Polarizability: 39.2927 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.19
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5