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

• ChemBase ID: 569045
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n1c(csc1CCNc1ncncc1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CCNc1ccncn1)C
• InChI: InChI=1S/C12H16N4S/c1-9(2)10-7-17-12(16-10)4-6-14-11-3-5-13-8-15-11/h3,5,7-9H,4,6H2,1-2H3,(H,13,14,15)
• InChIKey: DAIGZQZVXIFQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
• Synonyms: N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9484965
• LogD (pH = 7.4): 2.1812782
• Log P: 2.1853085
• Molar Refractivity: 70.8699 cm^3
• Polarizability: 26.09468 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -2.91
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5