2-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 551840
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C17H18N6O2/c1-12-18-7-8-23(12)10-9-22(2)17-20-6-4-14(21-17)15-11-13(16(24)25)3-5-19-15/h3-8,11H,9-10H2,1-2H3,(H,24,25)
• InChIKey: IUHZSOLQHWBIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6498888
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.41990456
• LogD (pH = 7.4): 0.094285175
• Log P: 0.42980054
• Molar Refractivity: 92.9696 cm^3
• Polarizability: 35.688286 Å^3
• Polar Surface Area: 97.03 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: 1.59
• LOG S: -3.02
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6