N3-[6-(methoxymethyl)pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 439212
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(cc(nc1)COC)NCCCNc1cnccc1
• Canonical SMILES: COCc1ncnc(c1)NCCCNc1cccnc1
• InChI: InChI=1S/C14H19N5O/c1-20-10-13-8-14(19-11-18-13)17-7-3-6-16-12-4-2-5-15-9-12/h2,4-5,8-9,11,16H,3,6-7,10H2,1H3,(H,17,18,19)
• InChIKey: RXXCZWDWBCTDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[6-(methoxymethyl)pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[6-(methoxymethyl)pyrimidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-[6-(methoxymethyl)pyrimidin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13471639
• LogD (pH = 7.4): 0.18440503
• Log P: 0.19100605
• Molar Refractivity: 81.2658 cm^3
• Polarizability: 29.409327 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -1.14
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 8