N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 503956
• 分子式: C15H20N8S2
• 平均质量: 376.5029
• 单一同位素质量: 376.12523468
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2c3sccc3ncn2)CC1
• Canonical SMILES: Cn1nnnc1SCCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N8S2/c1-22-15(19-20-21-22)25-9-5-16-11-2-6-23(7-3-11)14-13-12(4-8-24-13)17-10-18-14/h4,8,10-11,16H,2-3,5-7,9H2,1H3
• InChIKey: FQRJISHBFPJCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2747598
• LogD (pH = 7.4): -0.1061474
• Log P: 1.8918387
• 摩尔折射率: 114.5899 cm^3
• 极化性: 39.055542 Å^3
• 极化表面积: 84.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.94
• 极化表面积: 84.65 Å^2