4-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine

• ChemBase ID: 653734
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: n1c(N2CCC3(CCC2)CCNCC3)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H23N5/c15-13-17-7-2-12(18-13)19-10-1-3-14(6-11-19)4-8-16-9-5-14/h2,7,16H,1,3-6,8-11H2,(H2,15,17,18)
• InChIKey: PEAPNMKGARFKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-2-amine
• Synonyms: 4-(3,9-diazaspiro[5.6]dodec-9-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2038064
• LogD (pH = 7.4): -1.662623
• Log P: 1.3441536
• Molar Refractivity: 79.1077 cm^3
• Polarizability: 29.296837 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -1.41
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1