6-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}pyrimidine-2,4-diamine

• ChemBase ID: 344121
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: n1c(N2CC3(CN(Cc4ccccc4)CCC3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N6/c21-17-12-18(24-19(22)23-17)26-11-5-9-20(15-26)8-4-10-25(14-20)13-16-6-2-1-3-7-16/h1-3,6-7,12H,4-5,8-11,13-15H2,(H4,21,22,23,24)
• InChIKey: VWJMPXMVXVJAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.081669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6301961
• LogD (pH = 7.4): 1.2088803
• Log P: 3.0844526
• Molar Refractivity: 109.1199 cm^3
• Polarizability: 40.028965 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -2.95
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3