1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 687542
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(N3CCC(n4nccc4)(C(=O)O)CC3)ncnc2c(cs1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1scc2C)n1cccn1
• InChI: InChI=1S/C16H17N5O2S/c1-11-9-24-13-12(11)17-10-18-14(13)20-7-3-16(4-8-20,15(22)23)21-6-2-5-19-21/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,22,23)
• InChIKey: OAVRWEOPXRVJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.313302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.953367
• LogD (pH = 7.4): -0.68471605
• Log P: 1.9385228
• 摩尔折射率: 102.0225 cm^3
• 极化性: 34.876717 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: 2.55
• LOG S: -3.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3