{3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase ID: 461057
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C20H27N7O/c1-24(2)9-4-11-25-14-8-21-18(25)16-5-12-26(13-6-16)19(28)17-15-27-10-3-7-22-20(27)23-17/h3,7-8,10,14-16H,4-6,9,11-13H2,1-2H3
• InChIKey: DSMWFYBMMHSJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC Traditional name: {3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• Synonyms: (3-{2-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.0292773
• LogD (pH = 7.4): -2.2038746
• Log P: 0.06771486
• Molar Refractivity: 110.2623 cm^3
• Polarizability: 40.799267 Å^3
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.45
• LOG S: -2.91
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 6