2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 481929
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-16(27-13-11-23-17(27)2)22(28)25-14-19-8-5-10-24-21(19)26-12-9-18-6-3-4-7-20(18)15-26/h3-8,10-11,13,16H,9,12,14-15H2,1-2H3,(H,25,28)
• InChIKey: FHMAIPUUTFKOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9769291
• LogD (pH = 7.4): 2.4077141
• Log P: 2.6386614
• Molar Refractivity: 110.7676 cm^3
• Polarizability: 41.619556 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -5.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5