2-(2-{[3-(1H-imidazol-1-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 335607
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCn1cncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCn1cncc1
• InChI: InChI=1S/C16H16N6O2/c23-15(24)12-2-5-18-14(10-12)13-3-6-20-16(21-13)19-4-1-8-22-9-7-17-11-22/h2-3,5-7,9-11H,1,4,8H2,(H,23,24)(H,19,20,21)
• InChIKey: QNDFXLPBKVKNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6769857
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18978433
• LogD (pH = 7.4): -0.4934295
• Log P: 0.20935203
• Molar Refractivity: 89.1595 cm^3
• Polarizability: 33.92684 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: 0.73
• LOG S: -2.19
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7