N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylpyrimidin-2-amine

• ChemBase ID: 346770
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c1(n(cnn1)CCCOC)CNc1nc(ccn1)C
• Canonical SMILES: COCCCn1cnnc1CNc1nccc(n1)C
• InChI: InChI=1S/C12H18N6O/c1-10-4-5-13-12(16-10)14-8-11-17-15-9-18(11)6-3-7-19-2/h4-5,9H,3,6-8H2,1-2H3,(H,13,14,16)
• InChIKey: JZOZEXUKLDDNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-4-methylpyrimidin-2-amine
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7355876
• LogD (pH = 7.4): -0.71225846
• Log P: -0.71195203
• Molar Refractivity: 75.3698 cm^3
• Polarizability: 26.826805 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -2.61
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7