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

• ChemBase编号: 332913
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)n1ccnc1C
• InChI: InChI=1S/C16H17N5O2S/c1-11-17-5-8-21(11)16(15(22)23)3-6-20(7-4-16)13-12-2-9-24-14(12)19-10-18-13/h2,5,8-10H,3-4,6-7H2,1H3,(H,22,23)
• InChIKey: RZNUOYKRLNNXDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.423994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41486007
• LogD (pH = 7.4): 0.09523735
• Log P: 0.4142905
• 摩尔折射率: 90.6947 cm^3
• 极化性: 34.252907 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: 0.89
• LOG S: -2.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3