N-benzyl-5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}pyrimidin-2-amine

• ChemBase ID: 472409
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(ncc(CN2CC3(CNCC3)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C20H27N5/c1-2-5-17(6-3-1)11-22-19-23-12-18(13-24-19)14-25-10-4-7-20(16-25)8-9-21-15-20/h1-3,5-6,12-13,21H,4,7-11,14-16H2,(H,22,23,24)
• InChIKey: NMRUVRKARZRJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-(2,7-diazaspiro[4.5]dec-7-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5468311
• LogD (pH = 7.4): -1.2123605
• Log P: 2.0319037
• Molar Refractivity: 103.5043 cm^3
• Polarizability: 39.295547 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.27
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5