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

• ChemBase ID: 769072
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCn1c(ncc1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCn1ccnc1C
• InChI: InChI=1S/C17H18N6O2/c1-12-18-8-10-23(12)9-2-5-20-17-21-7-4-14(22-17)15-11-13(16(24)25)3-6-19-15/h3-4,6-8,10-11H,2,5,9H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: WNOIHPCDMLGSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 0.81
• LOG S: -2.36
• Polar Surface Area: 105.82 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.677192
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.15568691
• LogD (pH = 7.4): -0.47628307
• Log P: -0.17015584
• Molar Refractivity: 93.6002 cm^3
• Polarizability: 35.68871 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7