N2-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N1-phenylethane-1,2-diamine

• ChemBase ID: 507393
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: n1c(cc(nc1C)CN)NCCNc1ccccc1
• Canonical SMILES: NCc1cc(NCCNc2ccccc2)nc(n1)C
• InChI: InChI=1S/C14H19N5/c1-11-18-13(10-15)9-14(19-11)17-8-7-16-12-5-3-2-4-6-12/h2-6,9,16H,7-8,10,15H2,1H3,(H,17,18,19)
• InChIKey: ZARYTNVKLCQDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N1-phenylethane-1,2-diamine
• IUPAC Traditional name: N2-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N1-phenylethane-1,2-diamine
• Synonyms: N-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-N'-phenylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.961916
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4588007
• LogD (pH = 7.4): 0.27971104
• Log P: 1.3802855
• Molar Refractivity: 80.088 cm^3
• Polarizability: 29.22585 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.88
• LOG S: -0.82
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6