N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 443765
• Molecular Formular: C23H19N3OS
• Molecular Mass: 385.48146
• Monoisotopic Mass: 385.12488324
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C23H19N3OS/c27-23(26(18-5-6-18)14-16-9-12-28-15-16)20-13-22(17-7-10-24-11-8-17)25-21-4-2-1-3-19(20)21/h1-4,7-13,15,18H,5-6,14H2
• InChIKey: QYTWAMYZANPHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• Synonyms: N-cyclopropyl-2-(4-pyridinyl)-N-(3-thienylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1962433
• LogD (pH = 7.4): 4.214536
• Log P: 4.2147756
• Molar Refractivity: 110.388 cm^3
• Polarizability: 44.75751 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.38
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5