N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 364222
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: n12c(nc(cc1NCCSc1n(c(nn1)C)CC)C)ccn2
• Canonical SMILES: CCn1c(SCCNc2cc(C)nc3n2ncc3)nnc1C
• InChI: InChI=1S/C14H19N7S/c1-4-20-11(3)18-19-14(20)22-8-7-15-13-9-10(2)17-12-5-6-16-21(12)13/h5-6,9,15H,4,7-8H2,1-3H3
• InChIKey: XAVDBFNCFUVMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8250384
• LogD (pH = 7.4): 0.82553524
• Log P: 0.82554156
• 摩尔折射率: 101.5936 cm^3
• 极化性: 32.955894 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6