5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 733284
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: s1c(ccc1C(=O)NCCc1nccnc1)C1N(CCC(C)(C)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCC(C)(C)C)NCCc1cnccn1
• InChI: InChI=1S/C21H30N4OS/c1-21(2,3)9-14-25-13-4-5-17(25)18-6-7-19(27-18)20(26)24-10-8-16-15-22-11-12-23-16/h6-7,11-12,15,17H,4-5,8-10,13-14H2,1-3H3,(H,24,26)
• InChIKey: MRENFUUHNFINJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-[1-(3,3-dimethylbutyl)-2-pyrrolidinyl]-N-[2-(2-pyrazinyl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2779982
• LogD (pH = 7.4): 1.2001355
• Log P: 3.0184224
• Molar Refractivity: 109.8343 cm^3
• Polarizability: 42.52351 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.55
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8