N-propyl-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 514111
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C20H29N7/c1-2-8-21-18-24-14-17(15-25-18)16-27-11-3-5-20(27)6-12-26(13-7-20)19-22-9-4-10-23-19/h4,9-10,14-15H,2-3,5-8,11-13,16H2,1H3,(H,21,24,25)
• InChIKey: JLPNCCMFOUNDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-{[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-propyl-5-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871942
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8777702
• LogD (pH = 7.4): 0.86919755
• Log P: 2.0247948
• Molar Refractivity: 110.6679 cm^3
• Polarizability: 40.78701 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -3.1
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6