N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 820771
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C17H17N5O2S/c23-8-7-22(12-15-18-6-9-25-15)16(24)13-10-19-17(20-11-13)21-14-4-2-1-3-5-14/h1-6,9-11,23H,7-8,12H2,(H,19,20,21)
• InChIKey: SXHUSIYWVNGGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(phenylamino)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2325714
• LogD (pH = 7.4): 1.2327658
• Log P: 1.23277
• Molar Refractivity: 95.4666 cm^3
• Polarizability: 35.668167 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -2.51
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 7