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

• ChemBase ID: 832686
• Molecular Formular: C18H15N7S
• Molecular Mass: 361.4236
• Monoisotopic Mass: 361.11096452
• SMILES: c1(nc(cs1)CCNc1nc(c2ccncc2)ccn1)c1nccnc1
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C18H15N7S/c1-5-19-6-2-13(1)15-4-8-23-18(25-15)22-7-3-14-12-26-17(24-14)16-11-20-9-10-21-16/h1-2,4-6,8-12H,3,7H2,(H,22,23,25)
• InChIKey: NAQZSLFXDBLZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537281
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6706508
• LogD (pH = 7.4): 1.6934319
• Log P: 1.6937292
• Molar Refractivity: 109.8834 cm^3
• Polarizability: 39.201694 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.47
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 6