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

• ChemBase编号: 528443
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(c2c(ncn1)scc2)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)n1cncc1
• InChI: InChI=1S/C15H15N5O2S/c21-14(22)15(20-7-4-16-10-20)2-5-19(6-3-15)12-11-1-8-23-13(11)18-9-17-12/h1,4,7-10H,2-3,5-6H2,(H,21,22)
• InChIKey: QGCZRRUCEIPBMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3463392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75567544
• LogD (pH = 7.4): 0.065406695
• Log P: 0.7233926
• 摩尔折射率: 86.254 cm^3
• 极化性: 32.496387 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: 0.81
• LOG S: -1.9
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3