N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 693239
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1c(cc(nc1)OC)NCCNc1cnccc1
• Canonical SMILES: COc1ncnc(c1)NCCNc1cccnc1
• InChI: InChI=1S/C12H15N5O/c1-18-12-7-11(16-9-17-12)15-6-5-14-10-3-2-4-13-8-10/h2-4,7-9,14H,5-6H2,1H3,(H,15,16,17)
• InChIKey: FETJVSVECXIUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(6-methoxypyrimidin-4-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-(6-methoxypyrimidin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24143139
• LogD (pH = 7.4): 0.60389847
• Log P: 0.61058396
• Molar Refractivity: 72.1322 cm^3
• Polarizability: 25.724583 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.05
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6