N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 602046
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)Nc1ccccc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H18N6OS/c1-23(2)17-22-14(11-25-17)10-18-15(24)12-8-19-16(20-9-12)21-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: LVKXTSDYSMFFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.499376
• LogD (pH = 7.4): 2.499788
• Log P: 2.4997952
• Molar Refractivity: 98.3303 cm^3
• Polarizability: 36.161053 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.61
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6