4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine

• ChemBase ID: 384067
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: c1(ncc(c(n1)CC)C)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(c1ncc(c(n1)CC)C)C)O
• InChI: InChI=1S/C12H21N3O2/c1-5-11-9(2)6-13-12(14-11)15(3)7-10(16)8-17-4/h6,10,16H,5,7-8H2,1-4H3
• InChIKey: FQIAEBAQZMWTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine
• Synonyms: 1-[(4-ethyl-5-methylpyrimidin-2-yl)(methyl)amino]-3-methoxypropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.495605
• LogD (pH = 7.4): 1.504468
• Log P: 1.5045823
• Molar Refractivity: 68.3625 cm^3
• Polarizability: 25.580244 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.0
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6