4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 844816
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(c(C(=O)O)cncn1)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1cncnc1NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H19N5O2/c1-14(2,3)11(7-19-5-4-15-9-19)18-12-10(13(20)21)6-16-8-17-12/h4-6,8-9,11H,7H2,1-3H3,(H,20,21)(H,16,17,18)
• InChIKey: SUFYPSGQTWVGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.0376799
• Molar Refractivity: 80.2388 cm^3
• Polarizability: 29.427124 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.5085254
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.93697125
• LogD (pH = 7.4): 0.48919588

供应商提供(Chembridge)

• Log P: 3.11
• LOG S: -3.45
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2