N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 640472
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)15-18-6-9-21(15)7-3-4-19-16(23)13-11-22-8-5-17-10-14(22)20-13/h6,9,11-12,17H,3-5,7-8,10H2,1-2H3,(H,19,23)
• InChIKey: PHEXWGYUBNEWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7505292
• LogD (pH = 7.4): 0.11282064
• Log P: 0.3320824
• Molar Refractivity: 88.5666 cm^3
• Polarizability: 33.617634 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.52
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6