5-{2-azaspiro[4.4]nonane-2-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 429754
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC2(CC1)CCCC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C15H22N4O/c1-2-16-14-17-9-12(10-18-14)13(20)19-8-7-15(11-19)5-3-4-6-15/h9-10H,2-8,11H2,1H3,(H,16,17,18)
• InChIKey: ZGBQVQMFIYSPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{2-azaspiro[4.4]nonane-2-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-(2-azaspiro[4.4]non-2-ylcarbonyl)-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4301952
• LogD (pH = 7.4): 1.4302814
• Log P: 1.4302826
• Molar Refractivity: 80.293 cm^3
• Polarizability: 29.480515 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -1.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3