5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 733836
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: c1(ncc(CN(Cc2c(F)cccc2)CCOC)cn1)NC(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H25FN4O/c1-14(2)22-18-20-10-15(11-21-18)12-23(8-9-24-3)13-16-6-4-5-7-17(16)19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: YFWMZUHDIQDEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5631499
• LogD (pH = 7.4): 2.665976
• Log P: 2.736279
• Molar Refractivity: 96.4447 cm^3
• Polarizability: 35.871094 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.29
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 9