5-methyl-4-[4-(pyrimidin-2-yloxy)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 565027
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(c(sc1ncnc2N1CCC(Oc2ncccn2)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H17N5O3S/c1-10-12-14(20-9-21-15(12)26-13(10)16(23)24)22-7-3-11(4-8-22)25-17-18-5-2-6-19-17/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,23,24)
• InChIKey: VIIVFUXYZPSHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3610764
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.38466173
• LogD (pH = 7.4): -0.7466251
• Log P: 2.2455504
• 摩尔折射率: 97.4331 cm^3
• 极化性: 36.359592 Å^3
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 4