1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 338518
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1c(C)c(s2)C)n1cncc1
• InChI: InChI=1S/C17H19N5O2S/c1-11-12(2)25-15-13(11)14(19-9-20-15)21-6-3-17(4-7-21,16(23)24)22-8-5-18-10-22/h5,8-10H,3-4,6-7H2,1-2H3,(H,23,24)
• InChIKey: QZYSOUXTOARJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.38133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9320489
• LogD (pH = 7.4): 1.2264171
• Log P: 1.8893397
• 摩尔折射率: 96.3515 cm^3
• 极化性: 35.999157 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: 1.73
• LOG S: -2.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3