(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanamine

• ChemBase编号: 75996
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: s1c2c(ncnc2N2CCC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H16N4S/c13-7-9-1-4-16(5-2-9)12-11-10(3-6-17-11)14-8-15-12/h3,6,8-9H,1-2,4-5,7,13H2
• InChIKey: ZKNFKYHZGAWSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanamine
• IUPAC传统名: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanamine
• 别名: (1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; (1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; 4-[4-(Aminomethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine 97%

登记号

• CAS号: 937795-94-3
• MDL号: MFCD09787494
• PubChem SID: 162040914
• PubChem CID: 24229708

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3458062
• LogD (pH = 7.4): -0.92580825
• Log P: 1.6858906
• 摩尔折射率: 70.6323 cm^3
• 极化性: 27.697182 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63.5-72°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%