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

• ChemBase ID: 595802
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C)CCC)c1nccnc1
• Canonical SMILES: CCCc1nc(NCc2csc(n2)c2cnccn2)cc(n1)C
• InChI: InChI=1S/C16H18N6S/c1-3-4-14-20-11(2)7-15(22-14)19-8-12-10-23-16(21-12)13-9-17-5-6-18-13/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,20,22)
• InChIKey: MOTOAZRXGVTNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-propyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-2-propyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• Synonyms: 6-methyl-2-propyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.127235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0965726
• LogD (pH = 7.4): 2.3361537
• Log P: 2.4476962
• Molar Refractivity: 101.388 cm^3
• Polarizability: 34.60341 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.53
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6