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

• ChemBase编号: 493252
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)SC(CC)C)CC1)c1[nH]ccc1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-14(2)25-18-20-11-15(12-21-18)13-22-7-9-23(10-8-22)17(24)16-5-4-6-19-16/h4-6,11-12,14,19H,3,7-10,13H2,1-2H3
• InChIKey: DTSSIDUGEFBHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.073813
• LogD (pH = 7.4): 2.310526
• Log P: 2.3145585
• 摩尔折射率: 103.3878 cm^3
• 极化性: 39.12489 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6