2-[2-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 522197
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: c1(nc(cs1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16N6O2S/c1-22(2)16-20-11(9-25-16)8-19-15-18-6-4-12(21-15)13-7-10(14(23)24)3-5-17-13/h3-7,9H,8H2,1-2H3,(H,23,24)(H,18,19,21)
• InChIKey: MAKIXPSTKDZDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6943681
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.4097721
• LogD (pH = 7.4): -1.0297015
• Log P: 1.8730206
• Molar Refractivity: 95.5543 cm^3
• Polarizability: 36.121033 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -2.42
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6