4-(pyridin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 858917
• Molecular Formular: C17H13N5S2
• Molecular Mass: 351.44862
• Monoisotopic Mass: 351.06123744
• SMILES: c1(nc(cs1)CNc1nc(c2ncccc2)ccn1)c1sccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H13N5S2/c1-2-7-18-13(4-1)14-6-8-19-17(22-14)20-10-12-11-24-16(21-12)15-5-3-9-23-15/h1-9,11H,10H2,(H,19,20,22)
• InChIKey: MFUPZWYQOBPSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6670134
• LogD (pH = 7.4): 3.6691813
• Log P: 3.6692092
• Molar Refractivity: 106.3877 cm^3
• Polarizability: 37.893284 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.32
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5