5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 669115
• Molecular Formular: C18H23FN4
• Molecular Mass: 314.4004232
• Monoisotopic Mass: 314.19067498
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)CC=C)cn1)NC(C)C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H23FN4/c1-4-9-23(12-15-5-7-17(19)8-6-15)13-16-10-20-18(21-11-16)22-14(2)3/h4-8,10-11,14H,1,9,12-13H2,2-3H3,(H,20,21,22)
• InChIKey: HQBYUVXQFWDXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[allyl(4-fluorobenzyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8011429
• LogD (pH = 7.4): 3.2974722
• Log P: 3.5145042
• Molar Refractivity: 94.5639 cm^3
• Polarizability: 34.93206 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -3.78
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8