5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione

• ChemBase ID: 853899
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCc2c(=O)[nH]c(nc2CC1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H23N5O4/c1-3-6-22-16(25)13(20-17(22)26)9-14(23)21-7-4-11-12(5-8-21)18-10(2)19-15(11)24/h13H,3-9H2,1-2H3,(H,20,26)(H,18,19,24)
• InChIKey: FLHDXGVOBRNAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3-propylimidazolidine-2,4-dione
• Synonyms: 5-[2-(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]-3-propylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6332991
• LogD (pH = 7.4): -1.6388863
• Log P: -1.633219
• Molar Refractivity: 93.3024 cm^3
• Polarizability: 35.30156 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.86
• Polar Surface Area: 115.47 Å^2
• Rotatable Bonds: 4