6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyrimidin-4-amine

• ChemBase ID: 818092
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(N2CC3(CN(Cc4ccccc4)CCC3)CCC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N5/c21-18-12-19(23-16-22-18)25-11-5-9-20(15-25)8-4-10-24(14-20)13-17-6-2-1-3-7-17/h1-3,6-7,12,16H,4-5,8-11,13-15H2,(H2,21,22,23)
• InChIKey: BGXOEOWHDVQKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyrimidin-4-amine
• IUPAC Traditional name: 6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyrimidin-4-amine
• Synonyms: 6-(8-benzyl-2,8-diazaspiro[5.5]undec-2-yl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4023324
• LogD (pH = 7.4): 1.421748
• Log P: 3.2345924
• Molar Refractivity: 104.4735 cm^3
• Polarizability: 38.896076 Å^3
• Polar Surface Area: 58.28 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: 2.95
• LOG S: -3.17
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3