4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol

• ChemBase ID: 565309
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1c(c(cnc1NCc1cc(c(cc1)O)OC)F)N1CCCC1
• Canonical SMILES: COc1cc(CNc2ncc(c(n2)N2CCCC2)F)ccc1O
• InChI: InChI=1S/C16H19FN4O2/c1-23-14-8-11(4-5-13(14)22)9-18-16-19-10-12(17)15(20-16)21-6-2-3-7-21/h4-5,8,10,22H,2-3,6-7,9H2,1H3,(H,18,19,20)
• InChIKey: YTHAWLBGIQCYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol
• Synonyms: 4-{[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.92869
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5526905
• LogD (pH = 7.4): 2.7117424
• Log P: 2.7155368
• Molar Refractivity: 88.4183 cm^3
• Polarizability: 31.72588 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -3.96
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5