2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanamide

• ChemBase ID: 501914
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O/c1-15(2)19-21-10-13-24(19)16(3)20(25)22-9-12-23-11-8-17-6-4-5-7-18(17)14-23/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: MDEZXBSIHHMZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5286455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31040868
• LogD (pH = 7.4): 2.1689425
• Log P: 2.691526
• Molar Refractivity: 100.7903 cm^3
• Polarizability: 38.84235 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6