4-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 862307
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(c(sc1ncnc2N1CC(c2cc(ncn2)O)CCC1)C(=O)O)C
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H17N5O3S/c1-9-13-15(20-8-21-16(13)26-14(9)17(24)25)22-4-2-3-10(6-22)11-5-12(23)19-7-18-11/h5,7-8,10H,2-4,6H2,1H3,(H,24,25)(H,18,19,23)
• InChIKey: OBHLSYKQGOJALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3589425
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.90147734
• LogD (pH = 7.4): -0.22976714
• Log P: 2.7651582
• 摩尔折射率: 98.031 cm^3
• 极化性: 36.209263 Å^3
• 极化表面积: 112.33 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: 7
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 3