4-(hydroxymethyl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 379474
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c12c(N3CCC(CC3)(O)CO)ncnc2c(cs1)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C13H17N3O2S/c1-9-6-19-11-10(9)14-8-15-12(11)16-4-2-13(18,7-17)3-5-16/h6,8,17-18H,2-5,7H2,1H3
• InChIKey: DHWSDJSTTJWSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0739743
• LogD (pH = 7.4): 1.0791925
• Log P: 1.0792596
• 摩尔折射率: 75.3799 cm^3
• 极化性: 29.181995 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2