1-[5-(propan-2-yl)thiophene-3-carbonyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 457337
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1cc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(c1)C(=O)N1CCN(CC1C(=O)O)c1ncccn1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11(2)14-8-12(10-25-14)15(22)21-7-6-20(9-13(21)16(23)24)17-18-4-3-5-19-17/h3-5,8,10-11,13H,6-7,9H2,1-2H3,(H,23,24)
• InChIKey: KLKFSMYPADPHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)thiophene-3-carbonyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(5-isopropylthiophene-3-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(5-isopropyl-3-thienyl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9960768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94946426
• LogD (pH = 7.4): -0.62885094
• Log P: 2.1373434
• 摩尔折射率: 95.0763 cm^3
• 极化性: 35.30426 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4