N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 792015
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(nc(nc(c1C)C)N)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc3c(c2)OCCO3)C)c(c(n1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-9-10(2)19-16(17)20-15(9)18-11(3)12-4-5-13-14(8-12)22-7-6-21-13/h4-5,8,11H,6-7H2,1-3H3,(H3,17,18,19,20)
• InChIKey: DYDOLQOBOGFTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.80704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46852794
• LogD (pH = 7.4): 1.7000093
• Log P: 2.2658033
• Molar Refractivity: 87.4975 cm^3
• Polarizability: 31.931122 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -3.51
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3