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

• ChemBase ID: 764628
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCc1c(ncs1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1scnc1C
• InChI: InChI=1S/C17H17N5O2S/c1-11-15(25-10-21-11)3-2-6-19-17-20-8-5-13(22-17)14-9-12(16(23)24)4-7-18-14/h4-5,7-10H,2-3,6H2,1H3,(H,23,24)(H,19,20,22)
• InChIKey: JQLKCLXZAFXQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8155746
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5632249
• LogD (pH = 7.4): -0.8950296
• Log P: 1.8334484
• Molar Refractivity: 96.0602 cm^3
• Polarizability: 36.65355 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -3.44
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 7