[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase ID: 677288
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(nc2n(c1CNCC1N(Cc3c(C1)cccc3)C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O/c1-27-17-19-9-3-2-8-18(19)14-20(27)15-25-16-21-23(24(30)28-11-6-7-12-28)26-22-10-4-5-13-29(21)22/h2-5,8-10,13,20,25H,6-7,11-12,14-17H2,1H3
• InChIKey: BHRNUPTYGZIEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• Synonyms: 1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1713183
• LogD (pH = 7.4): 0.9046415
• Log P: 2.170313
• Molar Refractivity: 120.7142 cm^3
• Polarizability: 45.65299 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.56
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5