2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide

• ChemBase ID: 630872
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(c(c(ncn1)C)C)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)Nc1ncnc(c1C)C
• InChI: InChI=1S/C12H20N4O/c1-4-5-6-10(11(13)17)16-12-8(2)9(3)14-7-15-12/h7,10H,4-6H2,1-3H3,(H2,13,17)(H,14,15,16)
• InChIKey: LTHSDQOPZRPOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide
• IUPAC Traditional name: 2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide
• Synonyms: N~2~-(5,6-dimethylpyrimidin-4-yl)norleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93004894
• LogD (pH = 7.4): 1.4019446
• Log P: 1.4132273
• Molar Refractivity: 68.989 cm^3
• Polarizability: 25.467987 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -1.75
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6