2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 473439
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(N2CC(c3c(C(=O)O)cccc3)CC2)c2sccc2ncn1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H15N3O2S/c21-17(22)13-4-2-1-3-12(13)11-5-7-20(9-11)16-15-14(6-8-23-15)18-10-19-16/h1-4,6,8,10-11H,5,7,9H2,(H,21,22)
• InChIKey: GXPLBUFDOAZDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-(1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.213362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0951755
• LogD (pH = 7.4): 0.43884367
• Log P: 3.1077137
• 摩尔折射率: 89.7963 cm^3
• 极化性: 34.33036 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.99
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3