N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 346046
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H17N3O/c1-19-11-5-9-16(19)17(21)20(2)12-13-6-3-8-15-14(13)7-4-10-18-15/h3-11H,12H2,1-2H3
• InChIKey: PUYGUNWGONBBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
• Synonyms: N,1-dimethyl-N-(5-quinolinylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3588438
• LogD (pH = 7.4): 2.3766944
• Log P: 2.3769274
• Molar Refractivity: 82.9967 cm^3
• Polarizability: 32.54796 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.7
• LOG S: -1.83
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3