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

• ChemBase ID: 727223
• Molecular Formular: C17H13N7S
• Molecular Mass: 347.39702
• Monoisotopic Mass: 347.09531445
• SMILES: c1(nc(cs1)CNc1nc(c2cnccc2)ccn1)c1nccnc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H13N7S/c1-2-12(8-18-4-1)14-3-5-21-17(24-14)22-9-13-11-25-16(23-13)15-10-19-6-7-20-15/h1-8,10-11H,9H2,(H,21,22,24)
• InChIKey: GWRUEQGJPDSTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.878452
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.430546
• LogD (pH = 7.4): 1.4563775
• Log P: 1.4567164
• Molar Refractivity: 105.184 cm^3
• Polarizability: 37.44403 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -2.69
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 5