3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 491861
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(c(c(cc(n1)C)C)CNCCC(=O)Nc1nccs1)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-8-11(2)18-14(21-3)12(10)9-16-5-4-13(20)19-15-17-6-7-22-15/h6-8,16H,4-5,9H2,1-3H3,(H,17,19,20)
• InChIKey: RQFLKVIVNIJWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7617216
• LogD (pH = 7.4): 0.9593959
• Log P: 1.8878407
• Molar Refractivity: 87.3015 cm^3
• Polarizability: 32.977882 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -3.51
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7