5-ethyl-2,3-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 516527
• 分子式: C12H16N8
• 平均质量: 272.30904
• 单一同位素质量: 272.14979255
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nnn[nH]1)CC
• Canonical SMILES: CCc1cc(NCc2[nH]nnn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C12H16N8/c1-4-9-5-11(13-6-10-15-18-19-16-10)20-12(14-9)7(2)8(3)17-20/h5,13H,4,6H2,1-3H3,(H,15,16,18,19)
• InChIKey: WKKYHRHWVIHCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(1H-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 4.1158686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45546272
• LogD (pH = 7.4): -0.85769254
• Log P: 0.6279722
• 摩尔折射率: 88.272 cm^3
• 极化性: 27.202652 Å^3
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.18
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4