2-(methylsulfanyl)-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 385944
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(nc(ncc1C(=O)O)SC)N1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: CSc1ncc(c(n1)N1CCNC(C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C15H21N5O3S/c1-24-15-17-8-10(14(22)23)12(18-15)20-7-4-16-11(9-20)13(21)19-5-2-3-6-19/h8,11,16H,2-7,9H2,1H3,(H,22,23)
• InChIKey: MMVCPDHVHMEQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-(methylsulfanyl)-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 2-(methylthio)-4-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]-5-pyrimidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3106205
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5342468
• LogD (pH = 7.4): -1.7546824
• Log P: -1.4949512
• 摩尔折射率: 93.1674 cm^3
• 极化性: 34.86135 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4