5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 530932
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: n12c(nc(cc1NCc1nnc(s1)CC)CC)ccn2
• Canonical SMILES: CCc1nnc(s1)CNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C13H16N6S/c1-3-9-7-11(19-10(16-9)5-6-15-19)14-8-13-18-17-12(4-2)20-13/h5-7,14H,3-4,8H2,1-2H3
• InChIKey: UPZRHXCARXPSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]pyrazolo[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): 1.4431849
• LogD (pH = 7.4): 1.4432334
• Log P: 1.443234
• 摩尔折射率: 90.7775 cm^3
• 极化性: 29.117502 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.76
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5