4-(1H-imidazol-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 651877
• 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)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H17N5O2S/c1-11-8-12-13(18-9-19-14(12)24-11)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: JOLCEBBHKGYEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3414147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4055071
• LogD (pH = 7.4): 0.711053
• Log P: 1.3704093
• 摩尔折射率: 91.3103 cm^3
• 极化性: 34.24815 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: 1.27
• LOG S: -2.39
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3