6-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-2-methylpyrimidin-4-ol

• ChemBase ID: 570083
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n1c(cc(nc1C)CCNC1CCC2(CC1)CCNCC2)O
• Canonical SMILES: Oc1cc(CCNC2CCC3(CC2)CCNCC3)nc(n1)C
• InChI: InChI=1S/C17H28N4O/c1-13-20-15(12-16(22)21-13)4-9-19-14-2-5-17(6-3-14)7-10-18-11-8-17/h12,14,18-19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: XQJVFWFFIXTTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-2-methylpyrimidin-4-ol
• Synonyms: 6-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8810215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.7258053
• LogD (pH = 7.4): -3.408938
• Log P: 1.9717771
• Molar Refractivity: 88.3344 cm^3
• Polarizability: 34.525272 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.22
• LOG S: -0.6
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4