1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride

• ChemBase ID: 125850
• Molecular Formular: C14H19ClN4
• Molecular Mass: 278.78046
• Monoisotopic Mass: 278.12982431
• SMILES: [Cl-].n1c(c(cnc1CCC)C[n+]1ccccc1C)N
• Canonical SMILES: CCCc1ncc(c(n1)N)C[n+]1ccccc1C.[Cl-]
• InChI: InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1
• InChIKey: LCTXBFGHZLGBNU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride
• IUPAC Traditional name: 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride
• Synonyms: 1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-picolinium chloride; Amprolium

Database IDs

• CAS Number: 137-88-2
• EC Number: 204-458-4
• PubChem SID: 162220195
• PubChem CID: 2178; 73341
• ATC CODE: QP51AX09
• CHEMBL: 97350
• Chemspider ID: 66070
• MeSH Name: Amprolium
• Wikipedia Title: Amprolium

CALCULATED PROPERTIES

• Acid pKa: 19.809544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.530448
• LogD (pH = 7.4): -2.3120728
• Log P: -2.3084052
• Molar Refractivity: 75.0406 cm^3
• Polarizability: 27.582539 Å^3
• Polar Surface Area: 55.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true