N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 404088
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1NC)Cc1cccs1)CO
• InChI: InChI=1S/C16H21N3O2S/c1-3-12(11-20)19(10-13-6-5-9-22-13)16(21)14-7-4-8-18-15(14)17-2/h4-9,12,20H,3,10-11H2,1-2H3,(H,17,18)
• InChIKey: BTVLBSZSYPPZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-2-(methylamino)-N-(2-thienylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.441636
• LogD (pH = 7.4): 2.653577
• Log P: 2.6571515
• Molar Refractivity: 90.0178 cm^3
• Polarizability: 33.33753 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.47
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7