4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 415573
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(nc(c2c(c(ccc2)C)C)cc(n1)CC)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1C)C)N(C)C
• InChI: InChI=1S/C16H21N3/c1-6-13-10-15(18-16(17-13)19(4)5)14-9-7-8-11(2)12(14)3/h7-10H,6H2,1-5H3
• InChIKey: DKTGYGKBCVACOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4-(2,3-dimethylphenyl)-6-ethyl-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.512459 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.695604
• LogD (pH = 7.4): 4.727961
• Log P: 4.7283897
• Molar Refractivity: 81.1619 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 4.37
• LOG S: -4.79