2-(butan-2-ylsulfanyl)-5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 649208
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c1(C(=O)N2CCN(Cc3cnc(nc3)SC(CC)C)CC2)nc[nH]n1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C16H23N7OS/c1-3-12(2)25-16-17-8-13(9-18-16)10-22-4-6-23(7-5-22)15(24)14-19-11-20-21-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20,21)
• InChIKey: NPJOFIDVBQPYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(sec-butylsulfanyl)-5-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(sec-butylthio)-5-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 8.2265835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2853338
• LogD (pH = 7.4): 1.3815949
• Log P: 1.4431664
• 摩尔折射率: 101.2739 cm^3
• 极化性: 37.38538 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6