N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 492270
• Molecular Formular: C16H20N8OS
• Molecular Mass: 372.448
• Monoisotopic Mass: 372.1480783
• SMILES: c1(C(=O)N2CCN(c3c4c([nH]cn4)ncn3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H20N8OS/c1-3-17-16-22-10(2)12(26-16)15(25)24-6-4-23(5-7-24)14-11-13(19-8-18-11)20-9-21-14/h8-9H,3-7H2,1-2H3,(H,17,22)(H,18,19,20,21)
• InChIKey: NDVZMMBFFPWNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-5-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-ethyl-4-methyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839064
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6618753
• LogD (pH = 7.4): 0.76585853
• Log P: 0.77058387
• Molar Refractivity: 101.319 cm^3
• Polarizability: 36.853508 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.29
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 4