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

• ChemBase编号: 844004
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12(2)14-3-7-23(21-14)18(17(24)25)5-8-22(9-6-18)15-13-4-10-26-16(13)20-11-19-15/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)
• InChIKey: WZLURNPKESKXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5785706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9040227
• LogD (pH = 7.4): 0.23583464
• Log P: 2.6881151
• 摩尔折射率: 111.0988 cm^3
• 极化性: 37.909428 Å^3
• 极化表面积: 84.14 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: 2.52
• LOG S: -3.67
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4