4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 686524
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: n1c(N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)c1cc(C)nc(n1)N)F
• InChI: InChI=1S/C21H28FN5O/c1-15-10-19(25-20(23)24-15)27-9-7-21(14-27)6-3-8-26(13-21)12-16-11-17(28-2)4-5-18(16)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H2,23,24,25)
• InChIKey: OUFUNVANEVIGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1030267
• LogD (pH = 7.4): 1.7587825
• Log P: 2.9907532
• Molar Refractivity: 110.7761 cm^3
• Polarizability: 40.99226 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.5
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4