2-(dimethylamino)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase ID: 410662
• Molecular Formular: C22H32N4O2S
• Molecular Mass: 416.58008
• Monoisotopic Mass: 416.22459728
• SMILES: c1(c(nc(c2sccc2)cc1)N(C)C)C(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(nc1N(C)C)c1cccs1)C1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O2S/c1-24(2)21-18(8-9-19(23-21)20-7-5-16-29-20)22(27)26(12-6-15-28-4)17-10-13-25(3)14-11-17/h5,7-9,16-17H,6,10-15H2,1-4H3
• InChIKey: KDBLGPJQUZFVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• Synonyms: 2-(dimethylamino)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-6-(2-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21243006
• LogD (pH = 7.4): 1.5539774
• Log P: 2.6060812
• Molar Refractivity: 120.5291 cm^3
• Polarizability: 46.605415 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.45
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6