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

• ChemBase ID: 439278
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)21-10-17-9-15-7-5-6-8-16(15)11-23(17)4/h5-8,17,22H,9-11H2,1-4H3,(H,21,25)
• InChIKey: OTVXMKMCKJOVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84145576
• LogD (pH = 7.4): 2.0633526
• Log P: 2.1608508
• Molar Refractivity: 100.8746 cm^3
• Polarizability: 37.733994 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.48
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4