1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 74708
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: s1c2c(ncnc2N2CCNCCC2)c(c1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCNCCC1
• InChI: InChI=1S/C12H16N4S/c1-9-7-17-11-10(9)14-8-15-12(11)16-5-2-3-13-4-6-16/h7-8,13H,2-6H2,1H3
• InChIKey: VINSIKPBMPNAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 4-(1,4-Diazepan-1-yl)-7-methylthieno[3,2-d]pyrimidine; 7-Methyl-4-homopiperazinothieno[3,2-d]pyrimidine

登记号

• MDL号: MFCD08059472
• PubChem SID: 162039627
• PubChem CID: 25631347

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1284355
• LogD (pH = 7.4): -0.04545458
• Log P: 2.0515647
• 摩尔折射率: 71.0945 cm^3
• 极化性: 27.612513 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true