N6-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 742771
• Molecular Formular: C10H11N7S
• Molecular Mass: 261.30624
• Monoisotopic Mass: 261.07966439
• SMILES: n1c2c(c(nc1N)NCc1nc(sc1)C)nc[nH]2
• Canonical SMILES: Cc1scc(n1)CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C10H11N7S/c1-5-15-6(3-18-5)2-12-8-7-9(14-4-13-7)17-10(11)16-8/h3-4H,2H2,1H3,(H4,11,12,13,14,16,17)
• InChIKey: XDPZJQRDYOIHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
• Synonyms: N~6~-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.731964
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.20697983
• LogD (pH = 7.4): 0.20649865
• Log P: 0.20835394
• Molar Refractivity: 70.4786 cm^3
• Polarizability: 25.499874 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.0
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3