5-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 452305
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(ncc(CN2CCC(c3c(OC)cccc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O/c1-3-10-21-20-22-13-16(14-23-20)15-24-11-8-17(9-12-24)18-6-4-5-7-19(18)25-2/h4-7,13-14,17H,3,8-12,15H2,1-2H3,(H,21,22,23)
• InChIKey: CGBVBTOQAJMMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73908865
• LogD (pH = 7.4): 2.4935374
• Log P: 3.1355445
• Molar Refractivity: 103.9262 cm^3
• Polarizability: 39.087986 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.08
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7