N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyrazine-2-carboxamide

• ChemBase ID: 598567
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(n(ccn1)CCCNC(=O)c1nccnc1)C(C)C
• Canonical SMILES: O=C(c1cnccn1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C14H19N5O/c1-11(2)13-17-7-9-19(13)8-3-4-18-14(20)12-10-15-5-6-16-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,18,20)
• InChIKey: UUIQGEOBOCCYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]pyrazine-2-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6399332
• LogD (pH = 7.4): 0.17336999
• Log P: 0.33154115
• Molar Refractivity: 75.7953 cm^3
• Polarizability: 28.77025 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.59
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6