5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 701677
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C19H23N5O/c25-17(24-10-4-7-19(14-24)8-9-20-13-19)15-11-21-18(22-12-15)23-16-5-2-1-3-6-16/h1-3,5-6,11-12,20H,4,7-10,13-14H2,(H,21,22,23)
• InChIKey: HOIMPXBELRZDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.819176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6086206
• LogD (pH = 7.4): -1.4618734
• Log P: 1.5265061
• Molar Refractivity: 97.5132 cm^3
• Polarizability: 36.906933 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.09
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3