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

• ChemBase ID: 752286
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C20H27N7O/c1-24(2)9-5-12-25-13-8-21-18(25)16-6-3-10-26(14-16)19(28)17-15-27-11-4-7-22-20(27)23-17/h4,7-8,11,13,15-16H,3,5-6,9-10,12,14H2,1-2H3
• InChIKey: RBVSPDIUDXATSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8596659
• LogD (pH = 7.4): -2.0462267
• Log P: 0.22362232
• Molar Refractivity: 110.1083 cm^3
• Polarizability: 40.799175 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: -0.4
• LOG S: -2.95
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 6