4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 749287
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: n1c(N2CC3(N(CC2)C)CCC(=O)NCC3)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H24N6O2/c1-20-7-8-21(11-9-13(23-2)19-14(16)18-11)10-15(20)4-3-12(22)17-6-5-15/h9H,3-8,10H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: WPPYDJVRDHNCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971404
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3829112
• LogD (pH = 7.4): -0.79925823
• Log P: 0.17836404
• Molar Refractivity: 89.6517 cm^3
• Polarizability: 33.071053 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -2.98
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2