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

• ChemBase ID: 681820
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc2n1cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H22N6O/c1-27(14-10-18-8-2-4-11-23-18)21-17(7-6-12-24-21)15-26-22(29)19-16-25-20-9-3-5-13-28(19)20/h2-9,11-13,16H,10,14-15H2,1H3,(H,26,29)
• InChIKey: UDIFTPBAPBUJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7393459
• LogD (pH = 7.4): 1.756855
• Log P: 1.7884543
• Molar Refractivity: 113.6197 cm^3
• Polarizability: 41.941353 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.67
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7