5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 658072
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H24FN5O/c1-26(13-17-8-15-7-16(21)4-5-19(15)25-17)12-14-9-22-20(23-10-14)24-11-18-3-2-6-27-18/h4-5,7-10,18,25H,2-3,6,11-13H2,1H3,(H,22,23,24)
• InChIKey: KNDLMQIOJGRADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[[(5-fluoro-1H-indol-2-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41448072
• LogD (pH = 7.4): 2.06862
• Log P: 2.4472237
• Molar Refractivity: 105.4525 cm^3
• Polarizability: 40.338745 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.52
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7