(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile

• ChemBase ID: 5650
• Molecular Formular: C20H16N6S
• Molecular Mass: 372.44624
• Monoisotopic Mass: 372.11571554
• SMILES: c1ccncc1CCNc1nc(ccn1)[C@@H](C#N)c1nc2ccccc2s1
• Canonical SMILES: N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)NCCc1cccnc1
• InChI: InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
• InChIKey: RCYPVQCPYKNSTG-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
• IUPAC Traditional name: (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
• Synonyms: (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

Database IDs

• PubChem SID: 99444493; 160969077
• PubChem CID: 46937117

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.137864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0138524
• LogD (pH = 7.4): 3.19492
• Log P: 3.27287
• Molar Refractivity: 105.2051 cm^3
• Polarizability: 40.38881 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.45
• Solubility (Water): 1.34e-02 g/l

DETAILS

DrugBank - DB08022

Drug information: experimental