1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase ID: 775090
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C(=O)N2CCN(CCCN3CCCC3)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-18-16-26-17-19(6-7-20(26)22-18)21(27)25-13-5-12-24(14-15-25)11-4-10-23-8-2-3-9-23/h6-7,16-17H,2-5,8-15H2,1H3
• InChIKey: IJIGFLBKWOPUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• Synonyms: 2-methyl-6-{[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.716091
• LogD (pH = 7.4): -1.945108
• Log P: 0.5803931
• Molar Refractivity: 110.7407 cm^3
• Polarizability: 41.580124 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.12
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5