2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 777210
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc(ncc1)CC)CC2)N(C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-17-8-5-12(18-13)11-22-9-6-16(7-10-22)14(23)19-15(20-16)21(2)3/h5,8H,4,6-7,9-11H2,1-3H3,(H,19,20,23)
• InChIKey: YUOYSCHMXNTCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1086969
• LogD (pH = 7.4): 0.6025125
• Log P: 0.7808421
• Molar Refractivity: 88.7915 cm^3
• Polarizability: 33.71218 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.48
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4