N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 499974
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12nc(cn1cccn2)CNC(=O)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C16H20N6O/c1-11(2)14-17-6-8-22(14)12(3)15(23)19-9-13-10-21-7-4-5-18-16(21)20-13/h4-8,10-12H,9H2,1-3H3,(H,19,23)
• InChIKey: IOUHXHVDCZFDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.286521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40336314
• LogD (pH = 7.4): 0.4158732
• Log P: 0.5485138
• Molar Refractivity: 87.671 cm^3
• Polarizability: 32.84665 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -2.83
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5