5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 773773
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(Cc1ccccn1)CC1CCCO1)C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)22-19(13)15(3)24)20(25)23(12-17-8-6-10-26-17)11-16-7-4-5-9-21-16/h4-5,7,9,17,22H,6,8,10-12H2,1-3H3
• InChIKey: DIIREJUEWNYSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-2,4-dimethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5309433
• LogD (pH = 7.4): 1.5483845
• Log P: 1.5486153
• Molar Refractivity: 100.348 cm^3
• Polarizability: 37.857914 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -1.95
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6