2-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 707399
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: n1nc(sc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O2S/c1-2-12-20-21-13(24-12)8-18-15-17-6-4-10(19-15)11-7-9(14(22)23)3-5-16-11/h3-7H,2,8H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: RNGZREQVXOLMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6648939
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.45114917
• LogD (pH = 7.4): -1.8906555
• Log P: 1.1242989
• Molar Refractivity: 90.692 cm^3
• Polarizability: 34.065132 Å^3
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.11
• LOG S: -2.64
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 6