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

• ChemBase ID: 741445
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: n1c(csc1CCNc1ncnc(c1)COC)C(C)C
• Canonical SMILES: COCc1ncnc(c1)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C14H20N4OS/c1-10(2)12-8-20-14(18-12)4-5-15-13-6-11(7-19-3)16-9-17-13/h6,8-10H,4-5,7H2,1-3H3,(H,15,16,17)
• InChIKey: JMXXSSUIUDHFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-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]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1246347
• LogD (pH = 7.4): 2.1423275
• Log P: 2.1425571
• Molar Refractivity: 81.9148 cm^3
• Polarizability: 30.477192 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.05
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7