N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine

• ChemBase ID: 472534
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: n1c(nccc1NC)NC1CC2(OC1)CCCC2
• Canonical SMILES: CNc1ccnc(n1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C13H20N4O/c1-14-11-4-7-15-12(17-11)16-10-8-13(18-9-10)5-2-3-6-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H2,14,15,16,17)
• InChIKey: ZACZRAOEUXHKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-1-oxaspiro[4.4]non-3-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16673885
• LogD (pH = 7.4): 1.2429146
• Log P: 1.4482322
• Molar Refractivity: 73.2823 cm^3
• Polarizability: 26.630917 Å^3
• Polar Surface Area: 59.07 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: 2.46
• LOG S: -3.11
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 3