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

• ChemBase编号: 378587
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12c(N3CCC(n4cncc4)(C(=O)O)CC3)ncnc2c(cs1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1scc2C)n1cncc1
• InChI: InChI=1S/C16H17N5O2S/c1-11-8-24-13-12(11)18-9-19-14(13)20-5-2-16(3-6-20,15(22)23)21-7-4-17-10-21/h4,7-10H,2-3,5-6H2,1H3,(H,22,23)
• InChIKey: LZULXJVITGZTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2960343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3055913
• LogD (pH = 7.4): 0.5982129
• Log P: 1.2616948
• 摩尔折射率: 90.9706 cm^3
• 极化性: 34.882095 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: 2.18
• LOG S: -3.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3