4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 774860
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1ncsc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1cscn1
• InChI: InChI=1S/C19H18N6OS/c1-26-18-5-3-2-4-17(18)25-11-14(10-23-25)16-7-9-21-19(24-16)20-8-6-15-12-27-13-22-15/h2-5,7,9-13H,6,8H2,1H3,(H,20,21,24)
• InChIKey: HPFXCABVCJMAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8615644
• LogD (pH = 7.4): 2.864239
• Log P: 2.864273
• Molar Refractivity: 106.4494 cm^3
• Polarizability: 41.199326 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.87
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7