1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 761240
• 分子式: C15H24N8S
• 平均质量: 348.46966
• 单一同位素质量: 348.18446381
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N8S/c1-11-10-12(2)18-14(17-11)23-7-4-13(5-8-23)16-6-9-24-15-19-20-21-22(15)3/h10,13,16H,4-9H2,1-3H3
• InChIKey: UFSQIXFFBWAUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2994576
• LogD (pH = 7.4): -1.0224886
• Log P: 0.97703236
• 摩尔折射率: 110.4373 cm^3
• 极化性: 36.415943 Å^3
• 极化表面积: 84.65 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: 2.17
• LOG S: -2.59
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6