3-[(5-chlorothiophen-2-yl)methyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 602230
• 分子式: C12H9ClN2OS2
• 平均质量: 296.79566
• 单一同位素质量: 295.9844826
• SMILES: c12c(ncn(c1=O)Cc1sc(cc1)Cl)c(cs2)C
• Canonical SMILES: Clc1ccc(s1)Cn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C12H9ClN2OS2/c1-7-5-17-11-10(7)14-6-15(12(11)16)4-8-2-3-9(13)18-8/h2-3,5-6H,4H2,1H3
• InChIKey: AYJDDXJAGMGCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chlorothiophen-2-yl)methyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-chlorothiophen-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(5-chloro-2-thienyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7819953
• LogD (pH = 7.4): 3.7821143
• Log P: 3.7821157
• 摩尔折射率: 75.1944 cm^3
• 极化性: 27.537548 Å^3
• 极化表面积: 32.67 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.91
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2