N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 735444
• Molecular Formular: C12H17N5S
• Molecular Mass: 263.36188
• Monoisotopic Mass: 263.12046657
• SMILES: n1c(scc1CCCNc1c(c(ncn1)C)C)N
• Canonical SMILES: Nc1scc(n1)CCCNc1ncnc(c1C)C
• InChI: InChI=1S/C12H17N5S/c1-8-9(2)15-7-16-11(8)14-5-3-4-10-6-18-12(13)17-10/h6-7H,3-5H2,1-2H3,(H2,13,17)(H,14,15,16)
• InChIKey: YLXJIFGRYNIZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9655905
• LogD (pH = 7.4): 1.5920308
• Log P: 1.6074984
• Molar Refractivity: 75.7892 cm^3
• Polarizability: 27.168304 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -2.99
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5