N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 495198
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12nc(cn1cccn2)CNC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc2n(c1)cccn2
• InChI: InChI=1S/C16H20N6O/c1-11-14(12(2)21(3)20-11)5-6-15(23)18-9-13-10-22-8-4-7-17-16(22)19-13/h4,7-8,10H,5-6,9H2,1-3H3,(H,18,23)
• InChIKey: HMBHKGQSJQBBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13261479
• LogD (pH = 7.4): -0.1289648
• Log P: -0.12891814
• Molar Refractivity: 100.1521 cm^3
• Polarizability: 32.68241 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -2.72
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5