N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 541094
• Molecular Formular: C27H37N5O
• Molecular Mass: 447.61558
• Monoisotopic Mass: 447.29981083
• SMILES: c1(nc2n(c1CNCCN1CC(c3c(C)cccc3)CC1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCN1CCC(C1)c1ccccc1C)cccc2)C
• InChI: InChI=1S/C27H37N5O/c1-4-5-15-30(3)27(33)26-24(32-16-9-8-12-25(32)29-26)19-28-14-18-31-17-13-22(20-31)23-11-7-6-10-21(23)2/h6-12,16,22,28H,4-5,13-15,17-20H2,1-3H3
• InChIKey: BHFLCFWAYBGEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-N-methyl-3-[({2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49634796
• LogD (pH = 7.4): 2.2031958
• Log P: 3.6822813
• Molar Refractivity: 136.6032 cm^3
• Polarizability: 51.843864 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -4.39
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 8