N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 485323
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(c(CNC(=O)CCCc2sccc2)cccn1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1N(C)C)CCCc1cccs1
• InChI: InChI=1S/C16H21N3OS/c1-19(2)16-13(6-4-10-17-16)12-18-15(20)9-3-7-14-8-5-11-21-14/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,18,20)
• InChIKey: YRZNFPAYQBHAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.293094
• LogD (pH = 7.4): 3.010572
• Log P: 3.0390484
• Molar Refractivity: 87.5282 cm^3
• Polarizability: 32.908764 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.29
• LOG S: -4.27
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6