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

• ChemBase编号: 693775
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCN(CC1C(=O)O)c1ncccn1)C
• InChI: InChI=1S/C17H21N5O3S/c1-10(2)14-20-11(3)13(26-14)15(23)22-8-7-21(9-12(22)16(24)25)17-18-5-4-6-19-17/h4-6,10,12H,7-9H2,1-3H3,(H,24,25)
• InChIKey: HPOGYZVPXPCDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8992536
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05760895
• LogD (pH = 7.4): -1.5611458
• Log P: 1.2246236
• 摩尔折射率: 97.1447 cm^3
• 极化性: 36.229275 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4