2-(butylsulfanyl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase ID: 769626
• Molecular Formular: C15H22N8OS
• Molecular Mass: 362.45318
• Monoisotopic Mass: 362.16372836
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)N)SCCCC)CC2)nc[nH]n1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H22N8OS/c1-2-3-8-25-15-19-11(16)9-12(20-15)22-4-6-23(7-5-22)14(24)13-17-10-18-21-13/h9-10H,2-8H2,1H3,(H2,16,19,20)(H,17,18,21)
• InChIKey: LHZIIQQMRMBWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.302369
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5801197
• LogD (pH = 7.4): 1.8970678
• Log P: 1.9921534
• Molar Refractivity: 102.6202 cm^3
• Polarizability: 36.331028 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.62
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 6