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

• ChemBase编号: 665635
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c(=O)n(cnc1ccs2)CC1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cnc2c(c1=O)scc2)C(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(2)15(20)18-6-3-4-12(8-18)9-19-10-17-13-5-7-22-14(13)16(19)21/h5,7,10-12H,3-4,6,8-9H2,1-2H3
• InChIKey: DDLWUPDHEMZPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8601233
• LogD (pH = 7.4): 1.8606722
• Log P: 1.8606793
• 摩尔折射率: 88.3289 cm^3
• 极化性: 32.59201 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.4
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3