3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 85201
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n1(c(=O)c2c(nc1C)scc2c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)n(c(n2)C)N
• InChI: InChI=1S/C14H13N3OS/c1-8-3-5-10(6-4-8)11-7-19-13-12(11)14(18)17(15)9(2)16-13/h3-7H,15H2,1-2H3
• InChIKey: IDKVVFFQVJOGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3-amino-2-methyl-5-(4-methylphenyl)-3,4-dihydrothieno[2,3-d]pyrimidin-4-one; 3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD00704310
• PubChem SID: 162072317
• PubChem CID: 692012

理论计算性质

• Log P: 2.5840495
• 摩尔折射率: 78.3171 cm^3
• 极化性: 29.63477 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.583343
• LogD (pH = 7.4): 2.5840406

分子性质

理化性质

• 疏水性(logP): 3.162

产品相关信息

• 纯度: 95%