8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 854538
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1C)CC)N)CC2)N(C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-5-11-10(2)12(19-14(17)18-11)23-8-6-16(7-9-23)13(24)20-15(21-16)22(3)4/h5-9H2,1-4H3,(H2,17,18,19)(H,20,21,24)
• InChIKey: SCAYTSLTWINAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026797
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.92023844
• LogD (pH = 7.4): 0.74693185
• Log P: 1.1714013
• Molar Refractivity: 95.1678 cm^3
• Polarizability: 34.40985 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -3.27
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 3