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

• ChemBase ID: 677408
• Molecular Formular: C15H13N5O2S
• Molecular Mass: 327.36102
• Monoisotopic Mass: 327.07899568
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ncsc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1cscn1
• InChI: InChI=1S/C15H13N5O2S/c21-14(22)10-1-4-16-13(7-10)12-3-6-18-15(20-12)17-5-2-11-8-23-9-19-11/h1,3-4,6-9H,2,5H2,(H,21,22)(H,17,18,20)
• InChIKey: PZDVPAQBCKORIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7133057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.13826296
• LogD (pH = 7.4): -1.5823702
• Log P: 1.3067302
• Molar Refractivity: 86.3518 cm^3
• Polarizability: 33.061123 Å^3
• Polar Surface Area: 100.89 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: 1.04
• LOG S: -2.48
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6