1-{2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 503416
• Molecular Formular: C16H22N6O4
• Molecular Mass: 362.38368
• Monoisotopic Mass: 362.17025321
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C16H22N6O4/c1-16(2)13(25)19-15(26)22(16)8-11(23)21-6-5-9-10(7-21)17-14(20(3)4)18-12(9)24/h5-8H2,1-4H3,(H,17,18,24)(H,19,25,26)
• InChIKey: RSKAVGCQXIQJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 1-{2-[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.975758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7799664
• LogD (pH = 7.4): -1.7672647
• Log P: -1.7567414
• Molar Refractivity: 92.795 cm^3
• Polarizability: 34.639214 Å^3
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.67
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 3