N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 722387
• Molecular Formular: C14H22N4OS
• Molecular Mass: 294.41568
• Monoisotopic Mass: 294.15143234
• SMILES: C1(N(C)C)(CNC(=O)c2cc(ncc2)NC)CCSC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C14H22N4OS/c1-15-12-8-11(4-6-16-12)13(19)17-9-14(18(2)3)5-7-20-10-14/h4,6,8H,5,7,9-10H2,1-3H3,(H,15,16)(H,17,19)
• InChIKey: XLJQJGWQJNEBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6027753
• LogD (pH = 7.4): -0.78541994
• Log P: 0.47633168
• Molar Refractivity: 86.0339 cm^3
• Polarizability: 31.996876 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.94
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5