3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 834935
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(=O)n(cnc1ccs2)CCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H19N3O2S/c18-9-11-3-1-2-5-16(11)6-7-17-10-15-12-4-8-20-13(12)14(17)19/h4,8,10-11,18H,1-3,5-7,9H2
• InChIKey: WBNZTLBIKSPPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.112636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79326195
• LogD (pH = 7.4): 0.79998255
• Log P: 1.099975
• 摩尔折射率: 80.8096 cm^3
• 极化性: 29.844927 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4