2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 317006
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nc2n(c1CNCC1CCN(CC1)CCO)cccc2)C(=O)N1CCCC1
• Canonical SMILES: OCCN1CCC(CC1)CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N5O2/c27-14-13-24-11-6-17(7-12-24)15-22-16-18-20(21(28)25-8-3-4-9-25)23-19-5-1-2-10-26(18)19/h1-2,5,10,17,22,27H,3-4,6-9,11-16H2
• InChIKey: UUASYMWVKHOIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]piperidin-1-yl}ethanol
• Synonyms: 2-{4-[({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.2250066
• LogD (pH = 7.4): -3.3185186
• Log P: 0.12484446
• Molar Refractivity: 111.6641 cm^3
• Polarizability: 42.281635 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -2.32
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 7