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

• ChemBase ID: 504132
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Nc1nccc(n1)c1nccc(c1)C(=O)O)Cn1cncc1
• InChI: InChI=1S/C17H18N6O2/c1-2-13(10-23-8-7-18-11-23)21-17-20-6-4-14(22-17)15-9-12(16(24)25)3-5-19-15/h3-9,11,13H,2,10H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: WUXSPLAPTWNRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6682146
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0685253
• LogD (pH = 7.4): 0.3765709
• Log P: 1.0887434
• Molar Refractivity: 93.2369 cm^3
• Polarizability: 35.764973 Å^3
• Polar Surface Area: 105.82 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: 1.39
• LOG S: -2.85
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7