5-acetyl-2,4-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 715599
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-18(14(2)22-19(13)15(3)24)20(25)21-9-11-23-10-8-16-6-4-5-7-17(16)12-23/h4-7,22H,8-12H2,1-3H3,(H,21,25)
• InChIKey: MYJRCTGUBMXFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,4-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7296374
• LogD (pH = 7.4): 1.991983
• Log P: 2.1010838
• Molar Refractivity: 101.2044 cm^3
• Polarizability: 37.65786 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.72
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5