N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 580940
• Molecular Formular: C17H15N7OS
• Molecular Mass: 365.4123
• Monoisotopic Mass: 365.10587914
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H15N7OS/c1-11(14-9-24-17(23-14)26-10-20-24)21-15(25)12-7-18-16(19-8-12)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,21,25)(H,18,19,22)
• InChIKey: CQADSDCDIWYYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.732954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.426442
• LogD (pH = 7.4): 2.4269161
• Log P: 2.4269242
• Molar Refractivity: 119.265 cm^3
• Polarizability: 36.209854 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.85
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 5