4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

• ChemBase ID: 754459
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(c(cnc1N)CC)NCc1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc(cc1)C(=O)N(C)C)N
• InChI: InChI=1S/C16H21N5O/c1-4-12-10-19-16(17)20-14(12)18-9-11-5-7-13(8-6-11)15(22)21(2)3/h5-8,10H,4,9H2,1-3H3,(H3,17,18,19,20)
• InChIKey: PSKXEBKCYZNVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• Synonyms: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.580074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69463515
• LogD (pH = 7.4): 1.7692478
• Log P: 1.9472867
• Molar Refractivity: 91.0026 cm^3
• Polarizability: 32.367687 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -1.97
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5