2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 630516
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c12nc(sc1CCCC2Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O2S/c1-10-21-16-13(3-2-4-15(16)26-10)23-18-20-8-6-12(22-18)14-9-11(17(24)25)5-7-19-14/h5-9,13H,2-4H2,1H3,(H,24,25)(H,20,22,23)
• InChIKey: JMKLGWJTBWSQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8199527
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.014813
• LogD (pH = 7.4): -0.42446086
• Log P: 2.265363
• Molar Refractivity: 98.2881 cm^3
• Polarizability: 37.76862 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4