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

• ChemBase编号: 417090
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(=O)n(cnc1ccs2)CC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H19N3O2S/c18-7-6-16-4-1-11(2-5-16)9-17-10-15-12-3-8-20-13(12)14(17)19/h3,8,10-11,18H,1-2,4-7,9H2
• InChIKey: IQMNVCNVLHSXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5923188
• LogD (pH = 7.4): -1.0505421
• Log P: 0.6586041
• 摩尔折射率: 81.2474 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: 0.41
• LOG S: -1.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4