(4R)-3-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 737967
• Molecular Formular: C12H18N4OS
• Molecular Mass: 266.36252
• Monoisotopic Mass: 266.12013222
• SMILES: [C@@H]1(N(CSC1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: CN1CSC[C@H]1C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C12H18N4OS/c1-16-9-18-8-11(16)12(17)15-6-5-14-10-3-2-4-13-7-10/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,17)/t11-/m0/s1
• InChIKey: HFAPAVSHYSWBQQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-3-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: (4R)-3-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
• Synonyms: (4R)-3-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7998218
• LogD (pH = 7.4): -0.3876426
• Log P: -0.3801296
• Molar Refractivity: 74.9636 cm^3
• Polarizability: 28.538517 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: -1.35
• LOG S: -1.3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5