N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-(2-aminoethyl)-2-methylpyrimidin-4-amine

• ChemBase ID: 636174
• Molecular Formular: C11H16N6S
• Molecular Mass: 264.34994
• Monoisotopic Mass: 264.11571554
• SMILES: n1c(scc1CNc1nc(nc(c1)CCN)C)N
• Canonical SMILES: NCCc1cc(NCc2csc(n2)N)nc(n1)C
• InChI: InChI=1S/C11H16N6S/c1-7-15-8(2-3-12)4-10(16-7)14-5-9-6-18-11(13)17-9/h4,6H,2-3,5,12H2,1H3,(H2,13,17)(H,14,15,16)
• InChIKey: XQAKYZBCQIBMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-(2-aminoethyl)-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-6-(2-aminoethyl)-2-methylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.656876
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8133044
• LogD (pH = 7.4): -1.5455348
• Log P: 0.5959578
• Molar Refractivity: 73.9771 cm^3
• Polarizability: 26.94187 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: 0.08
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5