4-(4-aminopyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 557545
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c1(nc(ccn1)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nccc(n1)N
• InChI: InChI=1S/C16H26N6O/c1-3-21-9-7-16(6-4-14(21)23)12-22(11-10-20(16)2)15-18-8-5-13(17)19-15/h5,8H,3-4,6-7,9-12H2,1-2H3,(H2,17,18,19)
• InChIKey: DXRULYRMQNGNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6986475
• LogD (pH = 7.4): -0.42834854
• Log P: 0.3220618
• Molar Refractivity: 92.5203 cm^3
• Polarizability: 34.202274 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.17
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2