4-(1H-pyrazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 344519
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)n1cccn1
• InChI: InChI=1S/C15H15N5O2S/c21-14(22)15(20-6-1-5-18-20)3-7-19(8-4-15)12-11-2-9-23-13(11)17-10-16-12/h1-2,5-6,9-10H,3-4,7-8H2,(H,21,22)
• InChIKey: QIECBFXTOLYWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3875067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34796655
• LogD (pH = 7.4): -1.2502472
• Log P: 1.1979485
• 摩尔折射率: 97.3059 cm^3
• 极化性: 32.491074 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.21
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3