N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 339427
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(N2CCCCCCC2)c(CNc2ncnc(c2)COC)cccn1
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H27N5O/c1-25-14-17-12-18(23-15-22-17)21-13-16-8-7-9-20-19(16)24-10-5-3-2-4-6-11-24/h7-9,12,15H,2-6,10-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: GLQRXWTYVJCBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.343927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.309737
• LogD (pH = 7.4): 2.9984043
• Log P: 3.0230253
• Molar Refractivity: 102.8163 cm^3
• Polarizability: 37.87904 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.07
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6