1-[1'-(2-methyl-5-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 577644
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1nc(ncc1CCC)C)CC2
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)C
• InChI: InChI=1S/C20H28N6O/c1-4-5-16-12-21-14(2)24-19(16)25-10-7-20(8-11-25)18-17(22-13-23-18)6-9-26(20)15(3)27/h12-13H,4-11H2,1-3H3,(H,22,23)
• InChIKey: LDWLZXGVOOKIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(2-methyl-5-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[1'-(2-methyl-5-propylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-acetyl-1'-(2-methyl-5-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37940785
• LogD (pH = 7.4): 1.4775891
• Log P: 1.5096192
• Molar Refractivity: 106.4368 cm^3
• Polarizability: 39.624687 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.14
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3