6-amino-2-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase ID: 391907
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1c(nc(cc1N)O)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Nc1nc(CCNC2CCOC3(C2)CCOCC3)nc(c1)O
• InChI: InChI=1S/C15H24N4O3/c16-12-9-14(20)19-13(18-12)1-5-17-11-2-6-22-15(10-11)3-7-21-8-4-15/h9,11,17H,1-8,10H2,(H3,16,18,19,20)
• InChIKey: IGBHYJKMJBTSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)pyrimidin-4-ol
• Synonyms: 6-amino-2-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.384167
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2615652
• LogD (pH = 7.4): -2.2599316
• Log P: 0.054113753
• Molar Refractivity: 84.3293 cm^3
• Polarizability: 31.95523 Å^3
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.55
• LOG S: -0.12
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 4