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

• ChemBase编号: 769626
• 分子式: C15H22N8OS
• 平均质量: 362.45318
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.302369
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5801197
• LogD (pH = 7.4): 1.8970678
• Log P: 1.9921534
• 摩尔折射率: 102.6202 cm^3
• 极化性: 36.331028 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.62
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6