4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase编号: 634653
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: c1(c2c(ncn1)scc2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C11H12N4O2S/c16-11(17)8-5-15(3-2-12-8)9-7-1-4-18-10(7)14-6-13-9/h1,4,6,8,12H,2-3,5H2,(H,16,17)
• InChIKey: IFHTXDIBVJKIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{thieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• 别名: 4-thieno[2,3-d]pyrimidin-4-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1912024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3533413
• LogD (pH = 7.4): -1.3288084
• Log P: -1.3246042
• 摩尔折射率: 67.3424 cm^3
• 极化性: 25.77484 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2