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

• ChemBase编号: 766205
• 分子式: C17H28N8S
• 平均质量: 376.52282
• 单一同位素质量: 376.21576394
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(CC1)NCCSc1n(nnn1)C
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)NCCSc1nnnn1C)C
• InChI: InChI=1S/C17H28N8S/c1-5-15-12(2)19-13(3)20-16(15)25-9-6-14(7-10-25)18-8-11-26-17-21-22-23-24(17)4/h14,18H,5-11H2,1-4H3
• InChIKey: TUXFVDPZEJLMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(5-ethyl-2,6-dimethylpyrimidin-4-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): -2.1462913
• LogD (pH = 7.4): 0.2624265
• Log P: 2.3535001
• 摩尔折射率: 120.4799 cm^3
• 极化性: 40.01013 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.58
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7