5-ethyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 353488
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: n1(c(nnc1C)SCCNc1nc(ncc1CC)C)CC
• Canonical SMILES: CCc1cnc(nc1NCCSc1nnc(n1CC)C)C
• InChI: InChI=1S/C14H22N6S/c1-5-12-9-16-10(3)17-13(12)15-7-8-21-14-19-18-11(4)20(14)6-2/h9H,5-8H2,1-4H3,(H,15,16,17)
• InChIKey: NEEMGULZGREKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3521184
• LogD (pH = 7.4): 2.06763
• Log P: 2.0929868
• 摩尔折射率: 91.2776 cm^3
• 极化性: 32.703438 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7