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

• ChemBase ID: 337462
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-11(2)25-15(21-10)5-8-20-17-19-7-4-13(22-17)14-9-12(16(23)24)3-6-18-14/h3-4,6-7,9H,5,8H2,1-2H3,(H,23,24)(H,19,20,22)
• InChIKey: JULIVPDYRYABPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4605029
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6261958
• LogD (pH = 7.4): -0.81265646
• Log P: 1.7678972
• Molar Refractivity: 95.8488 cm^3
• Polarizability: 36.574173 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: 2.74
• LOG S: -4.13
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6