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

• ChemBase ID: 521027
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cc1cnccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNC(Cc1cccnc1)C)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-4-5-12-26(3)22(28)21-19(27-13-7-6-10-20(27)25-21)16-24-17(2)14-18-9-8-11-23-15-18/h6-11,13,15,17,24H,4-5,12,14,16H2,1-3H3
• InChIKey: CLMCPVOGKDMLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49797982
• LogD (pH = 7.4): 1.08486
• Log P: 2.457678
• Molar Refractivity: 113.0648 cm^3
• Polarizability: 42.844296 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.99
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7