N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 405934
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H21N5O/c1-4-6-14-13(10-17-11-20-14)16(22)19-9-12-7-5-8-18-15(12)21(2)3/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,19,22)
• InChIKey: YEOOWOMMLSFUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide
• Synonyms: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86390775
• LogD (pH = 7.4): 1.5813559
• Log P: 1.6098286
• Molar Refractivity: 87.7146 cm^3
• Polarizability: 32.18266 Å^3
• Polar Surface Area: 71.01 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: 1.65
• LOG S: -2.79
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6