1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 740330
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c(cncc2)C)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-12-19-6-5-14(13)22-7-4-8-23(10-9-22)16(24)11-15-17(25)21(3)18(26)20(15)2/h5-6,12,15H,4,7-11H2,1-3H3
• InChIKey: UKPGGZGGKOUPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183073
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3260238
• LogD (pH = 7.4): -1.2658254
• Log P: -0.341558
• Molar Refractivity: 97.2827 cm^3
• Polarizability: 36.656002 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.69
• LOG S: -2.54
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 3