N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide

• ChemBase ID: 577731
• Molecular Formular: C24H35N5O2
• Molecular Mass: 425.567
• Monoisotopic Mass: 425.27907539
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C24H35N5O2/c1-3-27-12-4-5-20(27)15-25-23(30)9-7-19-10-13-28(14-11-19)24(31)21-17-29-16-18(2)6-8-22(29)26-21/h6,8,16-17,19-20H,3-5,7,9-15H2,1-2H3,(H,25,30)
• InChIKey: QTMPBEBNCWOPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2016909
• LogD (pH = 7.4): 0.46703225
• Log P: 1.9208448
• Molar Refractivity: 123.7332 cm^3
• Polarizability: 46.79358 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -4.58
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 6