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

• ChemBase ID: 624989
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1c(scc1CN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C)C(C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N5O2S/c1-11(2)16-21-13(10-26-16)9-23(3)18-20-7-5-14(22-18)15-8-12(17(24)25)4-6-19-15/h4-8,10-11H,9H2,1-3H3,(H,24,25)
• InChIKey: VBHAEJUQZKQQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6857293
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6192087
• LogD (pH = 7.4): 0.17977107
• Log P: 3.0994513
• Molar Refractivity: 99.5293 cm^3
• Polarizability: 38.56911 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -4.6
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6