N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 729899
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C17H18N6OS/c1-23-9-7-19-17(23)25-10-8-18-15(24)13-11-20-16(21-12-13)22-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,18,24)(H,20,21,22)
• InChIKey: VQUXTWKLJJTXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.755605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0248265
• LogD (pH = 7.4): 2.1995838
• Log P: 2.2024722
• Molar Refractivity: 99.5055 cm^3
• Polarizability: 37.036823 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.26
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7