(3R)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 373860
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c1(nc(cs1)CNC(=O)[C@@H]1NCc2c(C1)cccc2)c1nccnc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H17N5OS/c24-17(15-7-12-3-1-2-4-13(12)8-21-15)22-9-14-11-25-18(23-14)16-10-19-5-6-20-16/h1-6,10-11,15,21H,7-9H2,(H,22,24)/t15-/m1/s1
• InChIKey: ZYMLIQAZGMZHLX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1991254
• LogD (pH = 7.4): 0.5220246
• Log P: 1.1181697
• Molar Refractivity: 104.879 cm^3
• Polarizability: 37.40986 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.75
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4