1-[4-methyl-2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 580066
• 分子式: C11H15N7OS
• 平均质量: 293.3481
• 单一同位素质量: 293.10587914
• SMILES: c1(n(nnn1)C)SCCNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C11H15N7OS/c1-7-9(8(2)19)6-13-10(14-7)12-4-5-20-11-15-16-17-18(11)3/h6H,4-5H2,1-3H3,(H,12,13,14)
• InChIKey: RPCRIRCPWUVPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-[4-methyl-2-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.758626
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12222843
• LogD (pH = 7.4): 0.12425979
• Log P: 0.12428577
• 摩尔折射率: 91.8574 cm^3
• 极化性: 28.452202 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.7
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6