4-{3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 550192
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c12c(c(sc1ncnc2N1CC(C(=O)NCCCO)CCC1)C(=O)O)C
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-10-12-14(19-9-20-16(12)26-13(10)17(24)25)21-6-2-4-11(8-21)15(23)18-5-3-7-22/h9,11,22H,2-8H2,1H3,(H,18,23)(H,24,25)
• InChIKey: XFYXWTVLTXDYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-(3-{[(3-hydroxypropyl)amino]carbonyl}piperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3576603
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.007284
• LogD (pH = 7.4): -2.138518
• Log P: 0.8588481
• 摩尔折射率: 98.9431 cm^3
• 极化性: 37.08736 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6