N2-(2H-1,3-benzodioxol-5-ylmethyl)-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 338177
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n1c(nccc1NCC)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O2/c1-2-15-13-5-6-16-14(18-13)17-8-10-3-4-11-12(7-10)20-9-19-11/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18)
• InChIKey: NHJQNDIEBYVMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2H-1,3-benzodioxol-5-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2H-1,3-benzodioxol-5-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(1,3-benzodioxol-5-ylmethyl)-N~4~-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6964079
• LogD (pH = 7.4): 1.7727381
• Log P: 1.9730498
• Molar Refractivity: 78.4975 cm^3
• Polarizability: 28.406197 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -3.62
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 5